Discrepency in mp-81


#1

The structure shown for mp-81 is shown as a BCC crystal with a=b=c=4.171 A with alpha=beta=gamma=90 degrees. But the computed lattice parameters differs from the crystal parameters shown in the visualizer which are a=b=c=2.95 with alpha=beta=gamma=60. I believe the visualizer shows the correct structure. In that case the computed band structure and other parameters are wrong.


Differences in density and crystal structure data
#2

The default cell representation for our structure visualization is a so-called “conventional standard” cell, whereas our computations in the case of mp-81 were performed with a primitive (minimal volume) unit cell. You can see the correspondence of lattice parameters if you click on “Primitive” under the visualization to trigger loading of an equivalent structure in that representation.


#3

Thanks for the clarification.