Mn5Ge3.2 high-pressure-synthesized structure model from Zhang et al. 2026 (arXiv:2607.21891): contracted paper-reported HP cell (Fig. S3: a=7.273 A, c=5.36 A) with excess Ge at the P63/mcm 2a interstitial site (0,0,0) per HAADF-STEM/EDS. Ordered 1x1x5 supercell (82 atoms, exact Mn5Ge3.2 = Mn50Ge32) with the two interstitial Ge maximally separated along c, preserving P63/mcm. Sanity card PASS (min pair 2.21 A = interstitial Ge-Mn pocket). Verification input for receipt claims C3/C4/C5 in dataset 019fde0f-18b5-781b-b60b-12f01dac6b0a.
Stats
Size
4.96 KB
Type
.cif file
Downloads
1
39
Relax a crystal structure
file.cif→file.cif
6.9k uses
Calculate energy above the convex hull
file.cif→file.html
6.6k uses
Predict Curie temperature from a CIF
file.cif→JSON
6.3k uses
Estimate magnetic moments and Ms from a CIF
file.cif→JSON
5.0k uses
Predict a crystal property with ALIGNN
file.cif→JSON
2.0k uses
Estimate raw material cost per kg
file.cif→JSON
1.7k uses
Calculate phonon dispersion and band structure
file.cif→file.png
656 uses
Magnetic moments
file.cif→file.cif
227 uses
Magnetic anisotropy energy
file.cif→JSON
192 uses
Expand a crystal structure into a supercell
file.cif→file.cif
154 uses
Extract crystal structure metadata
file.cif→JSON
125 uses
Exchange couplings (TB2J)
file.cif→file.json
84 uses
Score a rare-earth-free magnet candidate
file.cif→JSON
65 uses
DFT structure relaxation
file.cif→file.cif
59 uses
Structure sanity card for a CIF
file.cif→JSON
48 uses
Relax a crystal structure and publish results
file.cif→post
47 uses
Ground-state SCF
file.cif→file.cubefile.cube
39 uses
Magnetic moment & Ms for ligand-bridged magnets (oxides, nitrides, M–X–M)
file.cif→JSON
36 uses
Structure relaxation via NequIP-OAM-XL
file.cif→file.cif
32 uses
Relax a crystal structure with animation
file.cif→file.mp4
31 uses
Predict Seebeck coefficient and band gap
file.cif→JSON
28 uses
Crystal-Likeness Score (synthesizability) from CIF