Cu2GeS3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1072589 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Cu2GeS3

MP-ID

mp-1072589

Elements

Sites

Density

4.4830

g/cm³

Volume

109.61

Å³

Cell a

3.7454

Cell b

5.2698

Cell c

6.4259

α Angle

114.21

β Angle

106.94

γ Angle

90.00

Space Group

Imm2

Point Group

mm2

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
18.64	4.7611	1.2	(0,1,-1)
29.25	3.0529	100.0	(1,-1,0)
29.48	3.0295	94.4	(0,1,-2)
34.03	2.6349	7.3	(0,2,-1)
34.05	2.6331	15.5	(1,0,-2)
48.62	1.8727	19.8	(2,0,-1)
48.90	1.8625	75.7	(1,2,-3)
49.22	1.8512	19.0	(0,0,3)
57.89	1.5929	12.7	(2,1,-3)
57.89	1.5929	12.7	(2,-1,1)
57.99	1.5904	11.5	(1,-3,1)
58.13	1.5870	12.7	(0,3,-3)
58.29	1.5829	19.3	(1,1,-4)
58.29	1.5829	6.4	(1,1,2)
60.67	1.5265	2.8	(2,-2,0)
61.19	1.5147	1.4	(0,2,-4)
61.19	1.5147	1.4	(0,2,2)
71.63	1.3174	5.3	(0,4,-2)
71.69	1.3165	5.8	(2,0,-4)
71.69	1.3165	5.8	(2,0,2)
78.78	1.2149	5.1	(3,-1,-1)
79.10	1.2107	7.4	(2,3,-4)
79.10	1.2107	2.5	(2,3,-1)
79.44	1.2063	2.2	(1,3,-5)

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Energy Properties

Formation Energy/atom

-0.57104

eV/atom

Energy/atom

-4.77665

eV/atom

Energy above Hull

0.0023

eV/atom

Uncorrected Energy

-10.3426

eV/atom

Volume/atom

18.27

Å³

c/a Ratio

1.7157

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

S · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.2638

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.471%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3238

smaller = more stable mixing

VEC

7.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.058

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.517

Family

S-rich Multi-Component

Matrix Element

S · 0.500

Related Tasks

Related computation task IDs (4)

aaacjaua aaaemudd aaaezztw aaafxgpb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1072589

Reference Citation

The crystal structure and related material properties of Cu2GeS3 were obtained from the Materials Project database (MP-ID: mp-1072589, 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_Cu2GeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.74543462
_cell_length_b   5.26977001
_cell_length_c   6.42589132
_cell_angle_alpha   114.20747500
_cell_angle_beta   106.94377670
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2GeS3
_chemical_formula_sum   'Cu2 Ge1 S3'
_cell_volume   109.61446359
_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
  Cu  Cu0  1  0.16669518  0.42682841  0.33339136  1.0
  Cu  Cu1  1  0.83330482  0.09343705  0.66660864  1.0
  Ge  Ge2  1  0.50000000  0.72944476  -0.00000000  1.0
  S  S3  1  0.33218411  0.33632323  0.66436822  1.0
  S  S4  1  0.66781589  0.67195601  0.33563178  1.0
  S  S5  1  -0.00000000  0.00100953  -0.00000000  1.0

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