Li(Fe3Ge2)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-624492 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li(Fe3Ge2)2

MP-ID

mp-624492

Elements

Sites

Density

7.2662

g/cm³

Volume

144.56

Å³

Cell a

7.1694

Cell b

7.1694

Cell c

7.1694

α Angle

41.23

β Angle

41.23

γ Angle

41.23

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
13.52	6.5503	24.7	(1,1,1)
20.82	4.2675	11.9	(1,0,0)
22.26	3.9943	20.4	(1,1,0)
27.23	3.2751	3.4	(2,2,2)
27.31	3.2659	20.4	(2,1,1)
30.59	2.9228	4.3	(2,2,1)
35.57	2.5241	17.3	(1,0,-1)
35.57	2.5241	8.6	(1,-1,0)
38.10	2.3622	1.5	(3,2,2)
38.21	2.3553	7.3	(2,0,1)
38.21	2.3553	3.6	(2,1,0)
41.35	2.1834	55.8	(3,3,3)
41.57	2.1725	46.0	(1,1,-1)
45.36	1.9992	13.5	(2,1,3)
45.36	1.9992	27.0	(3,2,1)
45.41	1.9971	100.0	(2,2,0)
47.60	1.9103	28.4	(1,1,3)
47.60	1.9103	56.7	(3,1,1)
50.95	1.7924	2.8	(3,3,4)
50.95	1.7924	5.5	(4,3,3)
55.57	1.6537	7.5	(4,3,4)
55.57	1.6537	3.8	(4,4,3)
55.66	1.6513	3.0	(3,2,4)
55.66	1.6513	3.0	(4,2,3)

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Energy Properties

Formation Energy/atom

-0.16761

eV/atom

Energy/atom

-6.64226

eV/atom

Energy above Hull

0.0203

eV/atom

Uncorrected Energy

-13.2245

eV/atom

Volume/atom

13.14

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.4252

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.099790

μB/Å³

Elastic Properties

K_VRH

127.273

GPa

G_VRH

59.397

GPa

Young's Modulus E

154.203

GPa

Poisson Ratio ν

0.298

Pugh Ratio K/G

2.143

Vickers Hardness Est.

5.942

GPa

Ductility

Brittle

Anisotropy

0.439

Lame λ

87.675

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.545

Element Family

3d-TM

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9165

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6195

J/mol·K

Ω Parameter

9.1777

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.940%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2781

smaller = more stable mixing

VEC

5.909

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.220

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.717

Family

Fe-rich Alloy

Matrix Element

Fe · 0.545

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4390

Homogeneous Poisson ν

0.2980

Debye Temperature

402.7

Sound Velocity

3,192.8

m/s

Homogeneity

0.2980

Related Tasks

Related computation task IDs (2)

aaadssgk aaagaays

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-624492

Reference Citation

The crystal structure and related material properties of Li(Fe3Ge2)2 were obtained from the Materials Project database (MP-ID: mp-624492, 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(Fe3Ge2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16943705
_cell_length_b   7.16943705
_cell_length_c   7.16943821
_cell_angle_alpha   41.22669037
_cell_angle_beta   41.22669037
_cell_angle_gamma   41.22669321
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(Fe3Ge2)2
_chemical_formula_sum   'Li1 Fe6 Ge4'
_cell_volume   144.56184423
_cell_formula_units_Z   1
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  -0.00000000  -0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.39797359  0.88781632  0.39797359  1.0
  Fe  Fe2  1  0.11218368  0.60202641  0.60202641  1.0
  Fe  Fe3  1  0.60202641  0.60202641  0.11218368  1.0
  Fe  Fe4  1  0.60202641  0.11218368  0.60202641  1.0
  Fe  Fe5  1  0.39797359  0.39797359  0.88781632  1.0
  Fe  Fe6  1  0.88781632  0.39797359  0.39797359  1.0
  Ge  Ge7  1  0.12543281  0.12543281  0.12543281  1.0
  Ge  Ge8  1  0.33261149  0.33261149  0.33261149  1.0
  Ge  Ge9  1  0.66738851  0.66738851  0.66738851  1.0
  Ge  Ge10  1  0.87456719  0.87456719  0.87456719  1.0

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