Results from calculations



Phase diagram of the Mn-Ru-Ga system showing the relative stability as a function of magnetic phase c/a distortion, cell volume, composition and cell volume. The raw data is presented below.

Results:

Number of materials calculated: 448
Number of cpu years used (Intel Xeon X5650): 0.31


X Y Z 4a 4b 4c 4d prototype Δ2(eV) c/a(Δ2)Spin polarizationenthalpy eV/fufu volume Å3 valence
FFBi_dBiFFFCu2MnAl-0.0881.25000.18-8.8811026
FBi_dFFBiFFCu2MnAl-0.0761.20000.00-8.8711026
FBi_dFFFBiFHg2CuTi0.0001.00000.00-8.7911026
FAlFFAlFFCu2MnAl-0.0851.20000.00-8.4266024
FFFe_pvFFFeMgAgAs0.0001.0000100.00-5.427433.622
FFFe_pvFeFFFHg2CuTi-0.0311.20000.00-5.364337.0429
FFe_pvFFFFeFHg2CuTi0.0001.00000.00-5.334337.2129
FFBi_dFFBiMgAgAs0.0001.000064.22-5.1942019
FBi_dFFBiFMgAgAs0.0001.000083.56-4.4442019
FAlAlAlAlFFCu2MnAl-0.1021.20000.00-4.3154020
Bi_dFFHg2CuTi0.0001.00000.00-4.284679.2524
AlFFFFAlAlCu2MnAl0.0001.00000.00-4.2154020
FBi_dBi_dBiBiFFCu2MnAl-0.1601.20000.00-4.1646024
FAlBi_dBiAlFFCu2MnAl-0.3861.20000.00-3.95022
FAlAlAlFAlFHg2CuTi-0.1811.20000.00-3.885457.6820
FAlBi_dBiFAlFHg2CuTi-0.2381.200011.11-3.7166.9422
Bi_dFe_pvFCu2MnAl-2.2901.20000.00-3.5312025
Fe_pvFFFeFFMgAgAs0.0001.000063.11-3.347434.4922
FAlFe_pvFeAlFFCu2MnAl-0.0921.200092.34-3.1532025
FFe_pvFMgAgAs0.0001.00000.00-2.937442.9722
FBi_dFe_pvFeBiFFCu2MnAl-0.0741.20000.00-2.8078027
FBi_dFe_pvFeFBiFHg2CuTi0.0001.00000.00-2.7078027
FFe_pvBi_dBiFFeFHg2CuTi0.0001.000098.83-2.7077027
FAlFe_pvFeFAlFHg2CuTi-0.1341.20000.00-2.463249.2225
Bi_dAlFFAlBiBiCu2MnAl0.0001.00000.00-2.1735020
Bi_dFBi_dMgAgAs0.0001.00000.27-2.097787.3317
FBi_dBi_dFBiBiMgAgAs0.0001.00000.00-2.0877017
FFe_pvFe_pvFeFeFFCu2MnAl-0.0021.20000.02-1.7909030
Bi_dBi_dFMgAgAs0.0001.00000.10-1.787773.5217
Bi_dFBi_dBiFBiBiCu2MnAl-0.0581.20000.00-1.7781022
Bi_dFBi_dHg2CuTi0.0001.00000.00-1.7181106.5522
AlAlFFAlCu2MnAl0.0001.00000.00-1.7143016
AlFBi_dBiFAlCu2MnAl0.0001.00000.00-1.6789018
Bi_dAlFHg2CuTi0.0001.00000.05-1.613597.0120
AlFe_pvFFFeAlAlCu2MnAl-0.1751.200036.72-1.252021
Fe_pvAlAlAlAlFeFeCu2MnAl0.0001.00000.19-1.2486022
Bi_dFFe_pvFBiCu2MnAl0.0001.00000.00-1.2412025
FFe_pvFe_pvFeFFeFHg2CuTi0.0001.00000.00-0.820943.6930
Fe_pvFe_pvAlAlFeFeFeCu2MnAl0.0001.00000.00-0.7864027
Fe_pvAlFe_pvFeFeAlFeHg2CuTi0.0001.00000.00-0.776446.4227
Bi_dAlFMgAgAs0.0001.00000.55-0.503163.9215
FBi_dFe_pvFBiFeMgAgAs0.0001.000093.36-0.4508020
AlAlFe_pvFeAlAlAlCu2MnAl-0.2641.20001.37-0.350954.1117
FFe_pvBi_dFFeBiMgAgAs0.0001.00000.00-0.1708020
Fe_pvFBi_dFeFBiMgAgAs0.0001.000015.09-0.1608020
Bi_dFe_pvFHg2CuTi0.0001.00000.00-0.101287.9525
AlFe_pvFe_pvFeAlFeAlHg2CuTi0.0001.000064.49-0.058649.1922
Bi_dFe_pvFMgAgAs0.0001.000064.13-0.020858.0420
Fe_pvBi_dFFFeBiFeHg2CuTi0.0001.000052.450.5856028
Fe_pvBi_dFFBiFeFeCu2MnAl0.0001.000028.610.675616.1428
Fe_pvAlFFAlFeFeCu2MnAl-0.0891.200074.070.7102026
Fe_pvFe_pvAlFeFeAlMgAgAs-0.3341.500078.570.9271019
Bi_dAlBi_dBiAlBiBiCu2MnAl0.0001.00000.001.0131018
Fe_pvFFFFeFFeHg2CuTi0.0001.000089.711.029177.2530
AlBi_dBi_dBiBiAlCu2MnAl-0.0401.20000.001.0877016
AlBi_dAlAlBiAlAlCu2MnAl-0.0911.20000.001.1523014
Bi_dAlBi_dMgAgAs0.0001.00000.001.1734101.8813
Fe_pvFFe_pvFeFFeMgAgAs0.0001.00000.001.21637.5423
AlAlBi_dAlAlCu2MnAl0.0001.00000.001.2423014
Bi_dBi_dFe_pvMgAgAs0.0001.00001.401.295771.1818
Fe_pvFe_pvFFeFeFMgAgAs0.0001.000024.621.30640.2923
Bi_dAlAlAlBiAlBiHg2CuTi0.0001.00000.001.3577104.116
Bi_dFe_pvFe_pvMgAgAs0.0001.00000.001.392652.5921
Fe_pvBi_dFe_pvFeBiFeMgAgAs0.0001.000018.031.4126021
Fe_pvAlBi_dBiAlFeFeCu2MnAl0.0001.00000.001.4168024
Fe_pvBi_dAlAlBiFeFeCu2MnAl0.0001.00000.001.4268024
Fe_pvFFe_pvFeFeFFeHg2CuTi0.0001.000025.271.432546.9631
FFe_pvFe_pvFFeFeMgAgAs0.0001.000039.801.62637.3223
Fe_pvFe_pvBi_dBiFeFeFeCu2MnAl-0.0061.400057.201.65960.7629
Fe_pvFe_pvBi_dFeFeBiMgAgAs-0.9401.600064.061.662654.6721
Bi_dFFe_pvHg2CuTi0.0001.000060.761.8588104.3225
AlFe_pvBi_dBiAlFeAlHg2CuTi0.0001.000052.382.004576.8519
AlBi_dFe_pvBiAlCu2MnAl0.0001.000083.242.2045019
Fe_pvBi_dFe_pvFeBiFeFeCu2MnAl0.0001.000024.942.309029
Bi_dFe_pvBi_dFeBiCu2MnAl0.0001.000016.872.3653023
Fe_pvBi_dFe_pvFeFeBiFeHg2CuTi0.0001.000060.002.369029
Bi_dBi_dFe_pvFeBiCu2MnAl0.0001.000033.122.3753023
Bi_dFe_pvFe_pvFeFeBiBiCu2MnAl0.0001.000070.322.3822026
Bi_dAlFe_pvFeAlCu2MnAl-4.1611.20000.002.6199021
Fe_pvBi_dBi_dFeBiBiMgAgAs0.0001.00004.002.7357018
Bi_dFe_pvAlHg2CuTi0.0001.000011.382.769988.6921
Fe_pvBi_dBi_dBiBiFeFeCu2MnAl0.0001.00000.002.8222026
Bi_dAlFe_pvFeBiAlBiHg2CuTi0.0001.000036.503.069982.7521
Bi_dFe_pvBi_dMgAgAs0.0001.00000.763.615784.5718
Fe_pvBi_dBi_dBiFeBiFeHg2CuTi0.0001.000063.933.9022026
Bi_dFe_pvBi_dHg2CuTi0.0001.00000.004.665380.7523
Bi_dFe_pvFe_pvHg2CuTi0.0001.00001.285.182275.9926
Bi_dFe_pvAlFeBiCu2MnAl0.0001.00000.006.7899021
Bi_dBi_dFe_pvHg2CuTi0.0001.000037.859.545365.2523

 

--- Created by Thomas Archer, Trinity College, Dublin ---