I noticed an issue with the reported symmetry for https://materialsproject.org/materials/mp-1067248 (details shown below). The lattice is incompatible with the symmetry spacegroup reported as it cannot be Orthorhombic. My analysis identifies P2_1/m (#11) as the spacegroup for the reported structure. It doesn’t seem to be isolated to the web app frontend as my inquiries with MPRester show the same.
Crystal Structure
Lattice (Conventional)
| a |
2.90 Å |
| b |
3.99 Å |
| c |
4.90 Å |
| α |
90.00 º |
| β |
107.01 º |
| ɣ |
90.00 º |
| Volume |
54.10 ų |
Lattice is given in its conventional crystallographic setting.
Atomic Positions
| Wyckoff |
Element |
x |
y |
z |
| 2c |
Ti |
0.641384 |
3/4 |
0.284766 |
| 2c |
Ni |
0.915362 |
3/4 |
0.829275 |
Symmetry
| Crystal System |
Orthorhombic |
| Lattice System |
Orthorhombic |
| Hall Number |
-C 2c 2 |
| International Number |
63 |
| Symbol |
Cmcm |
| Point Group |
mmm |
The same issue for mp-85 In. The In has Point Group 4/mmm (True). But the symbol show Fm3m (False)
We are aware of this issue and it will be fixed in the upcoming data release.
– Jason