LaCuGe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080588 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

LaCuGe2

MP-ID

mp-1080588

Elements

Sites

Density

7.1905

g/cm³

Volume

160.61

Å³

Cell a

8.9039

Cell b

8.9039

Cell c

4.2308

α Angle

90.00

β Angle

90.00

γ Angle

151.39

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
10.25	8.6279	2.9	(1,-1,0)
23.42	3.7987	3.5	(1,-1,1)
25.49	3.4947	3.8	(2,-1,0)
29.57	3.0206	6.3	(2,-2,1)
29.75	3.0031	19.7	(1,0,1)
31.10	2.8760	5.3	(3,-3,0)
32.99	2.7155	39.8	(3,-2,0)
33.25	2.6944	100.0	(2,-1,1)
37.83	2.3785	29.0	(3,-3,1)
39.43	2.2853	5.5	(3,-2,1)
41.03	2.1999	32.0	(1,1,0)
42.75	2.1154	28.4	(0,0,2)
47.30	1.9216	13.5	(4,-4,1)
47.42	1.9171	4.3	(4,-3,1)
47.78	1.9037	1.1	(2,0,1)
50.43	1.8097	1.2	(2,-1,2)
51.38	1.7783	2.6	(3,-1,1)
52.03	1.7577	14.3	(5,-4,0)
52.36	1.7473	2.5	(4,-2,0)
53.80	1.7041	2.3	(3,-3,2)
55.03	1.6688	18.1	(3,-2,2)
56.71	1.6232	4.0	(5,-4,1)
57.02	1.6150	17.2	(4,-2,1)
60.74	1.5248	19.5	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.68423

eV/atom

Energy/atom

-17.76811

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.7681

eV/atom

Volume/atom

20.08

Å³

c/a Ratio

0.4752

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

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

0.3413

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.875%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3808

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.496

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Ge-rich Multi-Component

Matrix Element

Ge · 0.500

Related Tasks

Related computation task IDs (5)

aaadmwsg aaadreqd aaaemhzl aaaeumyj aaafskij

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080588

Reference Citation

The crystal structure and related material properties of LaCuGe2 were obtained from the Materials Project database (MP-ID: mp-1080588, 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_LaCuGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.90393036
_cell_length_b   8.90393036
_cell_length_c   4.23077819
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   151.39110089
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCuGe2
_chemical_formula_sum   'La2 Cu2 Ge4'
_cell_volume   160.60664251
_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
  La  La0  1  0.89429550  0.10570450  0.75000000  1.0
  La  La1  1  0.10570450  0.89429550  0.25000000  1.0
  Cu  Cu2  1  0.67908006  0.32091994  0.75000000  1.0
  Cu  Cu3  1  0.32091994  0.67908006  0.25000000  1.0
  Ge  Ge4  1  0.54008796  0.45991204  0.75000000  1.0
  Ge  Ge5  1  0.45991204  0.54008796  0.25000000  1.0
  Ge  Ge6  1  0.24808022  0.75191978  0.75000000  1.0
  Ge  Ge7  1  0.75191978  0.24808022  0.25000000  1.0

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