Th2Ga3Cu2Si

High-Entropy Materials HEA

MP-ID: mp-3249040 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Th2Ga3Cu2Si

MP-ID

mp-3249040

Elements

Sites

Density

9.0835

g/cm³

Volume

151.44

Å³

Cell a

8.9869

Cell b

8.9869

Cell c

4.1487

α Angle

90.00

β Angle

90.00

γ Angle

153.13

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
20.32	4.3705	12.3	(2,-2,0)
21.88	4.0618	13.7	(1,0,0)
23.74	3.7480	23.3	(1,-1,1)
26.25	3.3945	1.5	(1,-2,0)
26.25	3.3945	1.5	(2,-1,0)
29.69	3.0089	14.6	(2,-2,1)
30.69	2.9137	8.9	(3,-3,0)
30.81	2.9024	25.6	(1,0,1)
33.42	2.6809	45.6	(3,-2,0)
34.13	2.6272	100.0	(2,-1,1)
37.73	2.3844	19.2	(3,-3,1)
40.04	2.2517	7.6	(3,-2,1)
41.32	2.1853	2.2	(4,-4,0)
43.33	2.0881	23.8	(1,1,0)
43.63	2.0744	23.3	(0,0,2)
47.00	1.9334	18.7	(4,-4,1)
48.31	1.8841	1.4	(1,-3,0)
48.31	1.8841	1.4	(3,-1,0)
48.58	1.8740	2.8	(2,-2,2)
49.33	1.8474	3.7	(1,0,2)
50.00	1.8241	7.0	(2,0,1)
51.92	1.7612	7.1	(4,-5,0)
51.92	1.7612	7.1	(5,-4,0)
53.41	1.7155	2.9	(1,-3,1)

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Energy Properties

Formation Energy/atom

-0.62903

eV/atom

Energy/atom

-27.09731

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.0973

eV/atom

Volume/atom

18.93

Å³

c/a Ratio

0.4616

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

0.125

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

1.8306

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.820%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2435

smaller = more stable mixing

VEC

4.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.155

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwhc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249040

Reference Citation

The crystal structure and related material properties of Th2Ga3Cu2Si were obtained from the Materials Project database (MP-ID: mp-3249040, 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_Th2Ga3Cu2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.98692136
_cell_length_b   8.98692213
_cell_length_c   4.14872490
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.12986031
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2Ga3Cu2Si
_chemical_formula_sum   'Th2 Ga3 Cu2 Si1'
_cell_volume   151.44190016
_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  0.89568671  0.10431329  0.75000000  1.0
  Th  Th1  1  0.10275417  0.89724583  0.25000000  1.0
  Ga  Ga2  1  0.25006909  0.74993091  0.75000000  1.0
  Ga  Ga3  1  0.75044914  0.24955086  0.25000000  1.0
  Ga  Ga4  1  0.53664346  0.46335654  0.75000000  1.0
  Cu  Cu5  1  0.67297614  0.32702386  0.75000000  1.0
  Cu  Cu6  1  0.32949258  0.67050742  0.25000000  1.0
  Si  Si7  1  0.46192671  0.53807329  0.25000000  1.0

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