Th2Ga12Cu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296292 · Space group: P4/nbm (#125)

Materials Project API

Basic Information

Formula

Th2Ga12Cu

MP-ID

mp-3296292

Elements

Sites

Density

7.9952

g/cm³

Volume

566.71

Å³

Cell a

6.1389

Cell b

6.1389

Cell c

15.0377

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nbm

Point Group

4/mmm

Crystal System

Tetragonal

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
5.88	15.0377	5.0	(0,0,1)
11.77	7.5188	16.1	(0,0,2)
20.46	4.3408	19.2	(1,1,0)
23.67	3.7594	1.9	(0,0,4)
23.67	3.7593	10.9	(1,1,2)
29.09	3.0694	12.5	(2,0,0)
31.48	2.8418	65.8	(1,1,4)
31.48	2.8418	100.0	(2,0,2)
33.17	2.7007	2.5	(2,1,1)
34.79	2.5789	7.6	(2,1,2)
35.83	2.5063	13.1	(0,0,6)
36.34	2.4722	1.0	(1,1,5)
37.35	2.4079	9.2	(2,1,3)
37.84	2.3776	35.3	(2,0,4)
40.69	2.2171	7.5	(2,1,4)
41.61	2.1705	38.4	(1,1,6)
41.61	2.1704	56.5	(2,2,0)
42.06	2.1482	11.1	(2,0,5)
42.06	2.1482	4.2	(2,2,1)
43.39	2.0853	7.9	(2,2,2)
44.69	2.0276	3.5	(2,1,5)
46.80	1.9413	6.1	(2,0,6)
47.21	1.9254	1.4	(1,1,7)
47.21	1.9253	5.4	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.32006

eV/atom

Energy/atom

-19.99410

eV/atom

Energy above Hull

0.0004

eV/atom

Uncorrected Energy

-19.9941

eV/atom

Volume/atom

18.89

Å³

c/a Ratio

2.4496

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0053

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.800

Element Family

PostTransition-Noble

Solute Fraction

0.200

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6277

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.2187

J/mol·K

Ω Parameter

2.5068

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.084%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1771

smaller = more stable mixing

VEC

3.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.280

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5714

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.628

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.800

Related Tasks

Related computation task IDs (1)

aaahfoem

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296292

Reference Citation

The crystal structure and related material properties of Th2Ga12Cu were obtained from the Materials Project database (MP-ID: mp-3296292, 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_Th2Ga12Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13886594
_cell_length_b   6.13886594
_cell_length_c   15.03768108
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2Ga12Cu
_chemical_formula_sum   'Th4 Ga24 Cu2'
_cell_volume   566.70516166
_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
  Th  Th0  1  0.00000000  0.50000000  0.75488264  1.0
  Th  Th1  1  0.50000000  0.00000000  0.75488264  1.0
  Th  Th2  1  0.00000000  0.50000000  0.24511736  1.0
  Th  Th3  1  0.50000000  0.00000000  0.24511736  1.0
  Ga  Ga4  1  0.67241136  0.17241136  0.42830230  1.0
  Ga  Ga5  1  0.67241136  0.82758864  0.57169770  1.0
  Ga  Ga6  1  0.17241136  0.67241136  0.57169770  1.0
  Ga  Ga7  1  0.82758864  0.32758864  0.57169770  1.0
  Ga  Ga8  1  0.50000000  0.50000000  0.17992341  1.0
  Ga  Ga9  1  0.50000000  0.50000000  0.82007659  1.0
  Ga  Ga10  1  0.00000000  0.00000000  0.82007659  1.0
  Ga  Ga11  1  0.00000000  0.00000000  0.17992341  1.0
  Ga  Ga12  1  0.50000000  0.50000000  0.34222220  1.0
  Ga  Ga13  1  0.50000000  0.50000000  0.65777780  1.0
  Ga  Ga14  1  0.00000000  0.00000000  0.65777780  1.0
  Ga  Ga15  1  0.00000000  0.00000000  0.34222220  1.0
  Ga  Ga16  1  0.25065718  0.75065718  0.91427931  1.0
  Ga  Ga17  1  0.24934282  0.25065718  0.91427931  1.0
  Ga  Ga18  1  0.75065718  0.74934282  0.91427931  1.0
  Ga  Ga19  1  0.25065718  0.24934282  0.08572069  1.0
  Ga  Ga20  1  0.74934282  0.75065718  0.08572069  1.0
  Ga  Ga21  1  0.74934282  0.24934282  0.91427931  1.0
  Ga  Ga22  1  0.75065718  0.25065718  0.08572069  1.0
  Ga  Ga23  1  0.24934282  0.74934282  0.08572069  1.0
  Ga  Ga24  1  0.32758864  0.82758864  0.42830230  1.0
  Ga  Ga25  1  0.17241136  0.32758864  0.42830230  1.0
  Ga  Ga26  1  0.82758864  0.67241136  0.42830230  1.0
  Ga  Ga27  1  0.32758864  0.17241136  0.57169770  1.0
  Cu  Cu28  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu29  1  0.00000000  0.50000000  0.00000000  1.0

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