Th10CuBi7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294233 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Th10CuBi7

MP-ID

mp-3294233

Elements

Sites

Density

11.7308

g/cm³

Volume

544.53

Å³

Cell a

9.7457

Cell b

9.7457

Cell c

6.6201

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
22.66	3.9244	1.8	(2,-1,-1,1)
25.02	3.5585	1.8	(2,0,-2,1)
26.94	3.3101	9.5	(0,0,0,2)
27.97	3.1900	7.7	(3,-1,-2,0)
28.98	3.0815	2.2	(1,0,-1,2)
31.12	2.8738	66.1	(3,-1,-2,1)
31.81	2.8133	81.9	(3,0,-3,0)
32.71	2.7381	100.0	(2,-1,-1,2)
34.44	2.6045	1.3	(2,0,-2,2)
36.89	2.4364	1.1	(4,-2,-2,0)
39.22	2.2970	1.4	(3,-1,-2,2)
39.41	2.2865	1.5	(4,-2,-2,1)
40.89	2.2069	14.1	(4,-1,-3,1)
40.89	2.2069	2.8	(3,-4,1,1)
42.15	2.1437	2.0	(3,0,-3,2)
42.86	2.1100	1.4	(4,-4,0,0)
46.27	1.9622	27.9	(4,-2,-2,2)
49.02	1.8584	13.5	(5,-2,-3,1)
49.49	1.8418	2.5	(5,-1,-4,0)
49.49	1.8418	2.5	(5,-4,-1,0)
50.28	1.8148	5.2	(2,1,-3,3)
50.28	1.8148	10.5	(3,-1,-2,3)
51.35	1.7793	5.2	(4,0,-4,2)
54.35	1.6880	1.9	(5,0,-5,0)

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Energy Properties

Formation Energy/atom

-0.63374

eV/atom

Energy/atom

-64.80682

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-64.8068

eV/atom

Volume/atom

30.25

Å³

c/a Ratio

0.6793

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

Th · 0.556

Element Family

Actinide

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8544

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1036

J/mol·K

Ω Parameter

30.0485

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.183%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3513

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.346

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7777

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.590

Family

Th-rich Multi-Component

Matrix Element

Th · 0.556

Related Tasks

Related computation task IDs (1)

aaahfldh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294233

Reference Citation

The crystal structure and related material properties of Th10CuBi7 were obtained from the Materials Project database (MP-ID: mp-3294233, 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_Th10CuBi7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.74567889
_cell_length_b   9.74567873
_cell_length_c   6.62011101
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999715
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th10CuBi7
_chemical_formula_sum   'Th10 Cu1 Bi7'
_cell_volume   544.52785933
_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  0.66666700  0.33333300  0.50000000  1.0
  Th  Th1  1  0.33333300  0.66666700  0.50000000  1.0
  Th  Th2  1  0.33333300  0.66666700  0.00000000  1.0
  Th  Th3  1  0.66666700  0.33333300  0.00000000  1.0
  Th  Th4  1  0.73053311  0.73053311  0.27301680  1.0
  Th  Th5  1  0.26946689  0.00000000  0.27301680  1.0
  Th  Th6  1  0.00000000  0.26946689  0.27301680  1.0
  Th  Th7  1  0.26946689  0.26946689  0.72698320  1.0
  Th  Th8  1  0.73053311  1.00000000  0.72698320  1.0
  Th  Th9  1  1.00000000  0.73053311  0.72698320  1.0
  Cu  Cu10  1  0.00000000  0.00000000  0.50000000  1.0
  Bi  Bi11  1  0.00000000  0.00000000  0.00000000  1.0
  Bi  Bi12  1  0.38443598  0.38443598  0.24353753  1.0
  Bi  Bi13  1  0.61556402  0.00000000  0.24353753  1.0
  Bi  Bi14  1  0.00000000  0.61556402  0.24353753  1.0
  Bi  Bi15  1  0.61556402  0.61556402  0.75646247  1.0
  Bi  Bi16  1  0.38443598  1.00000000  0.75646247  1.0
  Bi  Bi17  1  1.00000000  0.38443598  0.75646247  1.0

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