Li(FeGe)6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-652399 · Space group: P6/mmm (#191)
Basic Information
Formula
Li(FeGe)6
MP-ID
mp-652399
Elements
3
Sites
39
Density
7.3179
g/cm³
Volume
529.52
ų
Cell a
8.6881
Å
Cell b
8.6881
Å
Cell c
8.1002
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 10.92 | 8.1002 | 6.5 | (0,0,0,1) |
| 16.08 | 5.5128 | 8.7 | (0,1,-1,1) |
| 16.08 | 5.5128 | 17.5 | (1,0,-1,1) |
| 16.08 | 5.5128 | 8.7 | (0,1,-1,-1) |
| 16.08 | 5.5128 | 8.7 | (1,-1,0,-1) |
| 16.08 | 5.5128 | 8.7 | (1,-1,0,1) |
| 20.44 | 4.3441 | 34.2 | (1,1,-2,0) |
| 20.44 | 4.3441 | 68.5 | (2,-1,-1,0) |
| 21.95 | 4.0501 | 28.3 | (0,0,0,2) |
| 23.23 | 3.8283 | 1.2 | (1,1,-2,1) |
| 23.23 | 3.8283 | 1.2 | (1,1,-2,-1) |
| 23.23 | 3.8283 | 1.2 | (1,-2,1,-1) |
| 23.23 | 3.8283 | 1.2 | (2,-1,-1,-1) |
| 23.23 | 3.8283 | 1.2 | (2,-1,-1,1) |
| 23.23 | 3.8283 | 1.2 | (1,-2,1,1) |
| 26.12 | 3.4121 | 6.0 | (0,2,-2,1) |
| 26.12 | 3.4121 | 12.1 | (2,0,-2,1) |
| 26.12 | 3.4121 | 6.0 | (0,2,-2,-1) |
| 26.12 | 3.4120 | 6.0 | (2,-2,0,-1) |
| 26.12 | 3.4120 | 6.0 | (2,-2,0,1) |
| 30.17 | 2.9624 | 7.3 | (1,1,-2,2) |
| 30.17 | 2.9623 | 7.3 | (1,1,-2,-2) |
| 30.17 | 2.9623 | 7.3 | (1,-2,1,-2) |
| 30.17 | 2.9623 | 7.3 | (2,-1,-1,-2) |
Energy Properties
Formation Energy/atom
-0.18966
eV/atom
Energy/atom
-6.37944
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.3261
eV/atom
Volume/atom
13.58
ų
c/a Ratio
0.9323
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
38.1155
μB
Mag. Ordering
FM
Mag. Sites
18
Magnetization/Volume
0.071980
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.462
Element Family
3d-TM
Solute Fraction
0.538
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9110
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.5742
J/mol·K
Ω Parameter
18.0428
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.550%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2650
smaller = more stable mixing
VEC
5.615
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.600
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8292
SS Former
1
Phase Tendency
SS
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.703
Family
Fe-rich Multi-Component
Matrix Element
Fe · 0.462
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-652399
Reference Citation
The crystal structure and related material properties of Li(FeGe)6 were obtained from the Materials Project database (MP-ID: mp-652399, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Li(FeGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68812155
_cell_length_b 8.68811980
_cell_length_c 8.10018410
_cell_angle_alpha 89.99981513
_cell_angle_beta 90.00009371
_cell_angle_gamma 119.99911632
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(FeGe)6
_chemical_formula_sum 'Li3 Fe18 Ge18'
_cell_volume 529.51842620
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000128 0.00000022 0.49998455 1.0
Li Li1 1 0.66666599 0.33333434 0.00001213 1.0
Li Li2 1 0.33333318 0.66666591 0.00001227 1.0
Fe Fe3 1 0.16679128 0.33357634 0.24694963 1.0
Fe Fe4 1 0.83320616 0.66642354 0.75305038 1.0
Fe Fe5 1 0.66642269 0.83320585 0.75305013 1.0
Fe Fe6 1 0.83320201 0.66641990 0.24694883 1.0
Fe Fe7 1 0.33357902 0.16679576 0.75305050 1.0
Fe Fe8 1 0.50000912 0.00000219 0.25570911 1.0
Fe Fe9 1 0.33357748 0.16679965 0.24694884 1.0
Fe Fe10 1 0.16678521 0.83321027 0.24694883 1.0
Fe Fe11 1 0.83321032 0.16678448 0.75305058 1.0
Fe Fe12 1 0.50000295 0.50000203 0.74428657 1.0
Fe Fe13 1 0.16679565 0.33357964 0.75305111 1.0
Fe Fe14 1 0.66642351 0.83320946 0.24694977 1.0
Fe Fe15 1 -0.00000122 0.50000227 0.74428596 1.0
Fe Fe16 1 0.83321468 0.16678501 0.24695000 1.0
Fe Fe17 1 0.16678359 0.83321140 0.75305028 1.0
Fe Fe18 1 0.49999742 0.50000104 0.25570850 1.0
Fe Fe19 1 0.50000116 -0.00000150 0.74428573 1.0
Fe Fe20 1 -0.00000181 0.49999238 0.25570837 1.0
Ge Ge21 1 0.33334453 0.66666069 0.34197394 1.0
Ge Ge22 1 0.66666128 0.33334616 0.34197357 1.0
Ge Ge23 1 -0.00000740 0.67583389 0.49999342 1.0
Ge Ge24 1 0.65772134 0.65772584 0.00000241 1.0
Ge Ge25 1 0.66666407 0.33333845 0.65805064 1.0
Ge Ge26 1 0.32417431 0.32417959 0.49999904 1.0
Ge Ge27 1 0.33334432 0.66665202 0.65805072 1.0
Ge Ge28 1 0.00000016 0.32415755 0.50000306 1.0
Ge Ge29 1 0.67584393 -0.00000179 0.50000111 1.0
Ge Ge30 1 -0.00001297 0.65772168 0.00000337 1.0
Ge Ge31 1 -0.00000539 -0.00000720 0.15654783 1.0
Ge Ge32 1 0.34227744 0.00000894 0.00000176 1.0
Ge Ge33 1 0.34227707 0.34228299 -0.00000099 1.0
Ge Ge34 1 0.65773217 -0.00000788 -0.00000218 1.0
Ge Ge35 1 -0.00000906 0.00000962 0.84342393 1.0
Ge Ge36 1 0.67582440 0.67582748 0.49999521 1.0
Ge Ge37 1 0.00000525 0.34226863 -0.00000426 1.0
Ge Ge38 1 0.32416489 0.00000319 0.49999533 1.0
