Th2Al3Cu7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294846 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Th2Al3Cu7

MP-ID

mp-3294846

Elements

Sites

Density

8.5286

g/cm³

Volume

192.73

Å³

Cell a

4.1383

Cell b

5.1889

Cell c

8.9755

α Angle

89.40

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

Crystal System

Monoclinic

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
9.86	8.9751	4.6	(0,0,1)
19.67	4.5125	16.0	(0,1,1)
19.78	4.4875	5.2	(0,0,2)
19.85	4.4718	33.2	(0,1,-1)
21.47	4.1383	59.4	(1,0,0)
29.28	3.0500	48.3	(1,1,1)
29.36	3.0422	70.4	(1,0,2)
29.41	3.0373	31.3	(1,1,-1)
34.45	2.6035	50.3	(0,1,3)
34.57	2.5943	28.8	(0,2,0)
34.77	2.5801	38.1	(0,1,-3)
39.96	2.2562	23.7	(0,2,2)
40.19	2.2438	23.7	(0,0,4)
40.34	2.2359	22.1	(0,2,-2)
40.95	2.2037	66.3	(1,1,3)
41.06	2.1981	100.0	(1,2,0)
41.23	2.1894	81.3	(1,1,-3)
43.75	2.0692	52.1	(2,0,0)
48.39	1.8809	3.6	(2,1,1)
48.44	1.8790	1.4	(2,0,2)
48.48	1.8779	7.3	(2,1,-1)
53.87	1.7019	1.3	(0,1,5)
53.88	1.7016	2.4	(0,3,1)
54.11	1.6950	1.6	(0,3,-1)

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Energy Properties

Formation Energy/atom

-0.36277

eV/atom

Energy/atom

-20.61897

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.6190

eV/atom

Volume/atom

16.06

Å³

c/a Ratio

2.1689

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0041

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.583

Element Family

3d-TM

Solute Fraction

0.417

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9782

J/mol·K

Ω Parameter

18.8475

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.376%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2264

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.583

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8735

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.698

Family

Cu-based Alloy

Matrix Element

Cu · 0.583

Related Tasks

Related computation task IDs (1)

aaahfmaw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294846

Reference Citation

The crystal structure and related material properties of Th2Al3Cu7 were obtained from the Materials Project database (MP-ID: mp-3294846, 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_Th2Al3Cu7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13832714
_cell_length_b   5.18893450
_cell_length_c   8.97553573
_cell_angle_alpha   89.40133606
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2Al3Cu7
_chemical_formula_sum   'Th2 Al3 Cu7'
_cell_volume   192.72572177
_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  0.00000000  0.24594285  0.74767154  1.0
  Th  Th1  1  0.00000000  0.75405715  0.25232846  1.0
  Al  Al2  1  0.50000000  0.73952417  0.74290381  1.0
  Al  Al3  1  0.50000000  0.26047583  0.25709619  1.0
  Al  Al4  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu5  1  0.00000000  0.25676300  0.08334735  1.0
  Cu  Cu6  1  0.00000000  0.74851009  0.58089156  1.0
  Cu  Cu7  1  0.00000000  0.74323700  0.91665265  1.0
  Cu  Cu8  1  0.00000000  0.25148991  0.41910844  1.0
  Cu  Cu9  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu10  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu11  1  0.50000000  0.00000000  0.50000000  1.0

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