Results from calculations

In general the results can be described in terms of two plots illustrated in the figure below. The black line represents the curve where no distortion is observed and the equilibrium phase is cubic. However for some materials we do observe a repulsion from the cubic phase forming two minima (red curve) which we have denoted Δ1 and Δ2.

Since we are searching all structures here, this search requires at least 2 elements or the list will be too long.

Seach for X:
Seach for Y:
Seach for Z:

Show only materials which have a magnetic moment per formula unit greater than :

Show only materials which are tetragoanally distorted No Yes

Show only materials with a negative enthalpy of formation No Yes

Show only the most stable prototype No Yes

Notes on units used


Number of stable material structures found: 83388
Number of materials calculated: 279814
Number of cpu years used (Intel Xeon X5650): 191.65
Number of jobs running/pending : 618732

cluster Number of nodes currently running


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