Results from calculations



Results:


element Atomic Number Valence Atomic radius Abundance % by weight Cost $/Kg Electronegativity DFT energy per atom space group relaced structure, lattice vectors (Ang) COD_ID DOS
He200.49008.0E-752.00000.0000-78.73329373P6_3/mmc 3.570,0.000,0.000;-1.785,3.092,0.000;0.000,0.000,5.830; 9008500 DOS
Li312.05000.002270.00000.9800-206.90595964Fm-3m 2.418,0.000,-0.000;1.208,2.093,0.000;1.208,0.698,1.973; 9008473 DOS
C640.91000.0224.00002.5500-1037.16298057Fd-3m 1.776,1.776,-0.000;1.776,0.000,1.776;0.000,1.776,1.776; 1011060 DOS
Ne1000.51005.0E-7330.00000.0000-3512.74241827Fm-3m 3.196,0.000,0.000;1.598,2.768,0.000;1.598,0.923,2.610; 1010148 DOS
S1661.09000.035500.00002.5800-10879.03976169Fddd 8.506,-0.000,0.000;-1.755,8.324,-0.000;-3.387,-4.176,12.595; 9011640 DOS
Fe2681.72005.630.20001.8300-34767.87593807Im-3m -1.386,1.386,1.386;1.386,-1.386,1.386;1.386,1.386,-1.386; 2300202 DOS
Ni28101.62000.008425.00001.9100-41566.30760114Fm-3m 1.714,1.714,0.000;1.714,-0.000,1.714;-0.000,1.714,1.714; 2100637 DOS
Ge3241.52000.00015940.00002.0100-57440.19938732Fd-3m 4.994,0.000,0.000;2.457,4.255,-0.000;2.457,1.418,4.012; 7101738 DOS
Br3571.12000.0002450.00002.9600-71402.90260343Cmce 4.143,0.000,0.000;-1.567,3.834,0.000;0.000,-0.000,8.339; 9008594 DOS
Nb4152.08000.002180.00001.6000-104899.50771244Im-3m 2.774,-0.000,0.000;-0.925,2.616,0.000;-0.925,-1.308,2.265; 9008546 DOS
Ru4481.89001.0E-714000.00002.2000-124593.09241239P6_3/mmc 2.671,-0.000,-0.000;-1.336,2.314,0.000;-0.000,0.000,4.234; 9008513 DOS
Rh4591.83001.0E-780000.00002.2800-131619.08822130Fm-3m 2.666,0.000,0.000;1.333,2.309,-0.000;1.333,0.770,2.177; 9008482 DOS
Pd46101.79001.5E-658330.00002.2000-138882.71070397Fm-3m 2.768,-0.000,0.000;1.384,2.397,0.000;1.384,0.799,2.260; 9008478 DOS
Cd48121.71001.59E-54.19001.6900-154136.14583737P6_3/mmc 2.928,-0.000,0.000;-1.464,2.535,-0.000;-0.000,0.000,5.703; 9008490 DOS
In4932.00002.5E-5590.00001.7800-162128.23571008I4/mmm 3.220,-0.000,0.000;-0.000,3.220,0.000;1.596,1.596,2.429; 2100456 DOS
Xe5401.24001.0E-71200.00002.6000-205851.48712289P6_3/mmc 4.470,-0.000,-0.000;-2.234,3.870,0.000;0.000,-0.000,7.173; 9012405 DOS
Ba5622.78000.0425100.00000.8900-225150.60073520Im-3m 4.330,0.000,0.000;-1.443,4.082,0.000;-1.443,-2.041,3.536; 9008528 DOS
Hf7242.16000.00031200.00001.3000-422116.48830413P6_3/mmc 3.108,0.000,-0.000;-1.554,2.691,0.000;0.000,0.000,4.908; 9008501 DOS
W7462.02000.0001324.00002.3600-452699.09026562Im-3m 2.708,-0.000,0.000;-0.903,2.553,-0.000;-0.903,-1.277,2.211; 9008558 DOS
Re7571.97001.0E-75000.00001.9000-468534.04262873P6_3/mmc 2.738,0.000,0.000;-1.369,2.371,-0.000;0.000,0.000,4.425; 9008512 DOS
Os7681.92002.0E-777000.00002.2000-484740.59992392P6_3/mmc 2.721,0.000,-0.000;-1.361,2.357,0.000;0.000,-0.000,4.293; 9008510 DOS
Pt78101.83005.0E-754000.00002.2800-518292.42057769Fm-3m 2.780,0.000,0.000;1.390,2.408,0.000;1.390,0.803,2.270; 9008480 DOS
Hg80121.76008.5E-617.40002.0000-553415.96756091Im-3m 3.324,0.000,0.000;-1.081,3.144,0.000;1.163,1.542,2.705; 1512511 DOS
Pb8241.81000.00141.51401.8700-590159.24188118Fm-3m 3.500,0.000,0.000;1.750,3.031,0.000;1.750,1.010,2.858; 9008477 DOS
Bi8351.63009.0E-718.70002.0200-609153.58128186Pm-3m 3.238,0.000,0.000;0.139,3.235,-0.000;0.139,0.133,3.232; 9008576 DOS

 

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