Th2Ga3Cu2Ge

High-Entropy Materials HEA

MP-ID: mp-3248479 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Th2Ga3Cu2Ge

MP-ID

mp-3248479

Elements

Sites

Density

9.4405

g/cm³

Volume

153.55

Å³

Cell a

9.0159

Cell b

9.0159

Cell c

4.1806

α Angle

90.00

β Angle

90.00

γ Angle

153.14

Space Group

Amm2

Point Group

mm2

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
20.25	4.3847	9.1	(2,-2,0)
21.82	4.0739	7.2	(1,0,0)
23.58	3.7737	18.6	(1,-1,1)
26.17	3.4048	2.7	(1,-2,0)
26.17	3.4048	2.7	(2,-1,0)
29.52	3.0257	8.7	(2,-2,1)
30.58	2.9231	7.2	(3,-3,0)
30.64	2.9177	26.3	(1,0,1)
33.32	2.6892	44.7	(3,-2,0)
33.96	2.6400	100.0	(2,-1,1)
37.54	2.3956	24.8	(3,-3,1)
39.86	2.2617	5.2	(3,-2,1)
41.18	2.1923	1.9	(4,-4,0)
43.20	2.0942	24.7	(1,1,0)
43.28	2.0903	24.5	(0,0,2)
46.79	1.9416	18.3	(4,-4,1)
48.15	1.8898	1.1	(1,-3,0)
48.15	1.8898	1.1	(3,-1,0)
48.23	1.8868	2.1	(2,-2,2)
48.98	1.8598	2.0	(1,0,2)
49.80	1.8312	5.6	(2,0,1)
51.74	1.7669	7.6	(4,-5,0)
51.74	1.7669	7.6	(5,-4,0)
53.19	1.7220	1.7	(1,-3,1)

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Energy Properties

Formation Energy/atom

-0.62774

eV/atom

Energy/atom

-27.73329

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.7333

eV/atom

Volume/atom

19.19

Å³

c/a Ratio

0.4637

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

Ga · 0.375

Element Family

PostTransition-Noble

Solute Fraction

0.625

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3209

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9819

J/mol·K

Ω Parameter

1.8668

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.020%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2562

smaller = more stable mixing

VEC

4.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvln

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248479

Reference Citation

The crystal structure and related material properties of Th2Ga3Cu2Ge were obtained from the Materials Project database (MP-ID: mp-3248479, 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_Th2Ga3Cu2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.01591536
_cell_length_b   9.01591601
_cell_length_c   4.18054574
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.13697893
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2Ga3Cu2Ge
_chemical_formula_sum   'Th2 Ga3 Cu2 Ge1'
_cell_volume   153.55205835
_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
  Th  Th0  1  0.89441591  0.10558409  0.75000000  1.0
  Th  Th1  1  0.10478535  0.89521465  0.25000000  1.0
  Ga  Ga2  1  0.25005087  0.74994913  0.75000000  1.0
  Ga  Ga3  1  0.75011931  0.24988069  0.25000000  1.0
  Ga  Ga4  1  0.53899373  0.46100627  0.75000000  1.0
  Cu  Cu5  1  0.67390296  0.32609704  0.75000000  1.0
  Cu  Cu6  1  0.32613323  0.67386677  0.25000000  1.0
  Ge  Ge7  1  0.46159664  0.53840336  0.25000000  1.0

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