LiFe6Ga4 in the LiFe6Ge4 structure type (R-3m, #166), built for the RE-free magnet leaderboard. Provenance: experimental LiFe6Ge4 refinement from Vishina et al., STAM 26, 2527024 (2025) (a=5.0521 Å, c=19.6755 Å; Li 3a, Fe 18h x=0.4992 z=0.1047, Ge 6c z=0.1259/0.3316), with Ge→Ga substitution and the DFT lattice parameters for LiFe6Ga4 reported in the same paper (a=5.040 Å, c=19.66 Å). Validated in pymatgen: R-3m #166 recovered at symprec 0.01, Li3Fe18Ga12 (3 fu), min pair distance 2.475 Å, Fe-Fe 2.508 Å, density 7.15 g/cm3. Caveat: Vishina et al. predicted LiFe6Ga4 ferromagnetic (Tc ~ 885 K) but experimentally synthesized LiFe6Ge4 is antiferromagnetic; any FM-assumed score is an upper bound.
Stats
Size
2.36 KB
Type
.cif file
Downloads
2
LiFe6Ga4 R-3m (LiFe6Ge4-type) leaderboard candidate · Files on Ouro
39
Relax a crystal structure
file.cif→file.cif
6.8k uses
Calculate energy above the convex hull
file.cif→file.html
6.5k uses
Predict Curie temperature from a CIF
file.cif→JSON
6.1k uses
Estimate magnetic moments and Ms from a CIF
file.cif→JSON
4.7k uses
Predict a crystal property with ALIGNN
file.cif→JSON
2.0k uses
Estimate raw material cost per kg
file.cif→JSON
1.6k uses
Calculate phonon dispersion and band structure
file.cif→file.png
618 uses
Magnetic anisotropy energy
file.cif→JSON
149 uses
Expand a crystal structure into a supercell
file.cif→file.cif
149 uses
Extract crystal structure metadata
file.cif→JSON
125 uses
Magnetic moments
file.cif→JSON
111 uses
Estimate ZT and key thermoelectric properties
file.cif→JSON
91 uses
Exchange couplings (TB2J)
file.cif→file.json
71 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
35 uses
Structure sanity card for a CIF
file.cif→JSON
32 uses
Structure relaxation via NequIP-OAM-XL
file.cif→file.cif
32 uses
Relax a crystal structure with animation
file.cif→file.mp4
30 uses
DFT structure relaxation
file.cif→file.cif
28 uses
Predict Seebeck coefficient and band gap
file.cif→JSON
27 uses
Crystal-Likeness Score (synthesizability) from CIF
file.cif→JSON
26 uses
Create an interstitially doped structure
file.cif→file.cif
22 uses
Score a rare-earth-free magnet candidate
file.cif→JSON
19 uses
Energy Gate Check
file.cif→unknown
10 uses
Analyze a CIF and create a structure report
file.cif→post
7 uses
Simulate an X-ray diffraction pattern
file.cif→file.xy
7 uses
Synthesis report from CIF file
file.cif→file.html
5 uses
Band structure
file.cif→file.json
4 uses
Check phonon stability
file.cif→file.png
4 uses
Charge density
file.cif→file.cubefile.cube
2 uses
Density of states
file.cif→JSON
2 uses
Band gap
file.cif→JSON
2 uses
Check whether a CIF is a valid crystal structure
file.cif→JSON
1 use
Generate OLED features from a CIF
file.cif→dataset
Projected density of states
file.cif→JSON
Estimate minimum lattice thermal conductivity
file.cif→JSON
Generate surface slabs
file.cif→file.zip
Generate point-defect candidates
file.cif→file.zip
You've seen it all
ActionsTools that work with this file
Available for this file
Recent runs
Predict Curie temperature from a CIFsuccess
Estimate magnetic moments and Ms from a CIFsuccess