Nb6Si7Ni16 (ID: mp-3640)

[tsmathis]

Hi @bel.yulyasha ,

do any of these previous posts help address your question?

CdCr2S4

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

Wrong structures with new API/db

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…

Error in Structure (mp-1271128)

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.

Invalid lattice parameters vs reported symmetry

The material mp-22730 (Na2MoO4) is reported with Fddd (#70) space group but the conventional lattice parameters do not match Lattice (Conventional) a 6.35 Å b 12.64 Å c 6.04 Å α 90.00 º β 121.65 º ɣ 90.00 º Volume 412.76 ų Search on other database make me think that this might a report error as ICSD report indeed this structure but with the parameters Cell parameter 6.4499(7) 12.783(1) 10.856(1) 90. 90. 90. Space group F d d d Z (70) Cell volume 895.07 [ų] …