Please verify and correct the entry for Nb6Si7Ni16 (ID: mp-3640). The reported parameters in the database do not match the known crystallographic data (a = b = c = (11.15–11.35) Å and all angles are 90°).
Hi @bel.yulyasha ,
do any of these previous posts help address your question?
I have seen the structure of CdCr2S4. It has been categorized in cubic structure with the lattice constant a=b=c=7.301 A. As I know, the cubic structure has the angle of 90 degree, but in your simulation result, the viewed angle is 60 degrees. Moreover, it’s different with my experimental result that obtain the resulted lattice constant of 10.238 A and the angle is 90 degrees from XRD, confirmed by TEM and previous report. Please confirm the viewed structure. Thank you
Hello, when I query the new materialsproject database for a crystal structure via new API I obtain wrong results for some materials. In the case of bulk iron for example
from mp_api.client import MPRester
with MPRester(MP_API_KEY) as mpr:
x = mpr.materials.summary.search(material_ids=['mp-13'], fields=["structure"])
would not result in a standard bcc conventional or primitive cell, but yields instead
abc : 2.477813028804854 2.477809133849768 4.054295207189474
angles : 90.000038450253…
I found some error in https://next-gen.materialsproject.org/materials/mp-1271128?chemsys=Fe .
The Space Group/Symbol, International Number, and Point Group show I4/mmm, 139, and 4/mmm. However, in Description, it shows Fmmm space group. Also, in the simulated Diffraction Pattern, it shows a typical Fmmm XRD.
Based on the lattice parameter, mp-1271128 should be Fmmm rather than I4/mmm.
The material mp-22730 (Na2MoO4) is reported with Fddd (#70) space group but the conventional lattice parameters do not match
F d d d Z (70)
Cell volume
895.07 [ų]
…
short summary: the cell representation you’re looking at, the symmetry tolerances used, and what data you’re comparing mp-3640 against could lead to discrepancies.
if those posts + the info in them aren’t helpful, it would be good to know what data you’re comparing mp-3640 against