LiFe6Ge5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-652425 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

LiFe6Ge5

MP-ID

mp-652425

Elements

Sites

Density

7.3939

g/cm³

Volume

316.76

Å³

Cell a

14.7455

Cell b

14.7455

Cell c

14.7455

α Angle

19.64

β Angle

19.64

γ Angle

19.64

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.24	7.2284	21.7	(2,2,2)
18.41	4.8189	3.7	(3,3,3)
20.49	4.3343	6.5	(0,0,1)
20.49	4.3343	12.9	(1,0,0)
20.80	4.2707	8.1	(1,1,0)
21.99	4.0420	3.7	(2,1,1)
22.84	3.8928	15.3	(2,2,1)
24.63	3.6142	6.2	(4,4,4)
24.99	3.5635	8.8	(3,2,2)
29.05	3.0734	12.0	(4,3,3)
30.58	2.9232	7.7	(4,4,3)
35.70	2.5150	54.8	(1,0,-1)
36.26	2.4778	4.8	(2,1,0)
37.32	2.4095	10.9	(6,6,6)
39.14	2.3014	6.4	(6,5,5)
40.46	2.2296	27.8	(4,3,2)
41.00	2.2014	4.5	(6,6,5)
41.51	2.1753	15.8	(1,1,-1)
41.51	2.1753	31.7	(1,-1,1)
41.68	2.1671	5.0	(2,0,0)
42.33	2.1354	1.4	(2,2,0)
42.33	2.1354	2.7	(2,0,2)
43.84	2.0653	44.2	(7,7,7)
43.86	2.0644	35.1	(5,4,3)

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Energy Properties

Formation Energy/atom

-0.17807

eV/atom

Energy/atom

-6.49841

eV/atom

Energy above Hull

0.0108

eV/atom

Uncorrected Energy

-6.4984

eV/atom

Volume/atom

13.20

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.4929

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.061540

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9184

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6358

J/mol·K

Ω Parameter

12.7854

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.736%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2715

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.865

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8360

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.707

Family

Fe-rich Alloy

Matrix Element

Fe · 0.500

Related Tasks

Related computation task IDs (2)

aaadtkap aaadzdmp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-652425

Reference Citation

The crystal structure and related material properties of LiFe6Ge5 were obtained from the Materials Project database (MP-ID: mp-652425, 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_LiFe6Ge5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.74552588
_cell_length_b   14.74552588
_cell_length_c   14.74552566
_cell_angle_alpha   19.64053501
_cell_angle_beta   19.64053501
_cell_angle_gamma   19.64053257
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe6Ge5
_chemical_formula_sum   'Li2 Fe12 Ge10'
_cell_volume   316.75666291
_cell_formula_units_Z   2
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  0.91224500  0.91224500  0.91224500  1.0
  Li  Li1  1  0.08775500  0.08775500  0.08775500  1.0
  Fe  Fe2  1  0.04571600  0.54639200  0.54639200  1.0
  Fe  Fe3  1  0.63552300  0.14632200  0.63552300  1.0
  Fe  Fe4  1  0.14632200  0.63552300  0.63552300  1.0
  Fe  Fe5  1  0.63552300  0.63552300  0.14632200  1.0
  Fe  Fe6  1  0.54639200  0.04571600  0.54639200  1.0
  Fe  Fe7  1  0.36447700  0.85367800  0.36447700  1.0
  Fe  Fe8  1  0.45360800  0.95428400  0.45360800  1.0
  Fe  Fe9  1  0.95428400  0.45360800  0.45360800  1.0
  Fe  Fe10  1  0.85367800  0.36447700  0.36447700  1.0
  Fe  Fe11  1  0.45360800  0.45360800  0.95428400  1.0
  Fe  Fe12  1  0.36447700  0.36447700  0.85367800  1.0
  Fe  Fe13  1  0.54639200  0.54639200  0.04571600  1.0
  Ge  Ge14  1  0.42538700  0.42538700  0.42538700  1.0
  Ge  Ge15  1  0.33338900  0.33338900  0.33338900  1.0
  Ge  Ge16  1  0.66661100  0.66661100  0.66661100  1.0
  Ge  Ge17  1  0.97054100  0.97054100  0.97054100  1.0
  Ge  Ge18  1  0.02945900  0.02945900  0.02945900  1.0
  Ge  Ge19  1  0.14749500  0.14749500  0.14749500  1.0
  Ge  Ge20  1  0.57461300  0.57461300  0.57461300  1.0
  Ge  Ge21  1  0.24087800  0.24087800  0.24087800  1.0
  Ge  Ge22  1  0.75912200  0.75912200  0.75912200  1.0
  Ge  Ge23  1  0.85250500  0.85250500  0.85250500  1.0

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