LuFeGe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-973954 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

LuFeGe2

MP-ID

mp-973954

Elements

Sites

Density

8.8938

g/cm³

Volume

140.44

Å³

Cell a

8.6463

Cell b

8.6463

Cell c

4.1407

α Angle

90.00

β Angle

90.00

γ Angle

153.02

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
10.52	8.4077	1.9	(1,-1,0)
21.13	4.2039	5.3	(2,-2,0)
22.67	3.9226	2.1	(1,0,0)
23.96	3.7147	12.9	(1,-1,1)
27.24	3.2742	7.0	(2,-1,0)
30.30	2.9500	2.3	(2,-2,1)
31.41	2.8477	21.7	(1,0,1)
31.93	2.8026	6.1	(3,-3,0)
34.73	2.5831	36.7	(3,-2,0)
34.94	2.5683	100.0	(2,-1,1)
38.80	2.3209	29.6	(3,-3,1)
41.19	2.1916	7.7	(3,-2,1)
43.03	2.1019	2.2	(4,-4,0)
43.72	2.0704	26.8	(0,0,2)
43.87	2.0640	1.2	(4,-3,0)
44.94	2.0170	24.8	(1,1,0)
48.58	1.8743	12.2	(4,-4,1)
49.05	1.8573	1.2	(2,-2,2)
50.17	1.8185	1.1	(3,-1,0)
51.56	1.7725	3.6	(2,0,1)
52.28	1.7499	2.5	(2,-1,2)
54.09	1.6954	14.2	(5,-4,0)
55.15	1.6653	2.7	(3,-3,2)
56.19	1.6371	2.6	(4,-2,0)

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Energy Properties

Formation Energy/atom

-0.39603

eV/atom

Energy/atom

-5.95547

eV/atom

Energy above Hull

0.0984

eV/atom

Uncorrected Energy

-5.9555

eV/atom

Volume/atom

17.55

Å³

c/a Ratio

0.4789

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2546

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001810

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ge · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

3.1341

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.615%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3035

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.247

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.363

Family

Ge-rich Multi-Component

Matrix Element

Ge · 0.500

Related Tasks

Related computation task IDs (4)

aaacvzln aaadmtpj aaadsakr aaaeumml

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973954

Reference Citation

The crystal structure and related material properties of LuFeGe2 were obtained from the Materials Project database (MP-ID: mp-973954, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_LuFeGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.64627552
_cell_length_b   8.64627552
_cell_length_c   4.14074400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.02003460
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuFeGe2
_chemical_formula_sum   'Lu2 Fe2 Ge4'
_cell_volume   140.43815541
_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
  Lu  Lu0  1  0.11034500  0.88965500  0.25000000  1.0
  Lu  Lu1  1  0.88965500  0.11034500  0.75000000  1.0
  Fe  Fe2  1  0.32211000  0.67789000  0.25000000  1.0
  Fe  Fe3  1  0.67789000  0.32211000  0.75000000  1.0
  Ge  Ge4  1  0.74748800  0.25251200  0.25000000  1.0
  Ge  Ge5  1  0.25251200  0.74748800  0.75000000  1.0
  Ge  Ge6  1  0.45586600  0.54413400  0.25000000  1.0
  Ge  Ge7  1  0.54413400  0.45586600  0.75000000  1.0

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