Th10CuGeBi6

High-Entropy Materials HEA

MP-ID: mp-3294611 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Th10CuGeBi6

MP-ID

mp-3294611

Elements

Sites

Density

11.5523

g/cm³

Volume

533.35

Å³

Cell a

9.6723

Cell b

9.6723

Cell c

6.5830

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
10.56	8.3764	1.6	(1,0,-1,0)
21.21	4.1882	1.1	(2,0,-2,0)
27.09	3.2915	15.0	(0,0,0,2)
28.19	3.1660	19.5	(3,-1,-2,0)
29.15	3.0635	7.7	(1,0,-1,2)
31.35	2.8532	97.2	(3,-1,-2,1)
32.06	2.7921	47.8	(3,0,-3,0)
32.06	2.7921	23.9	(3,-3,0,0)
32.92	2.7211	100.0	(2,-1,-1,2)
34.66	2.5879	3.6	(2,0,-2,2)
37.18	2.4181	1.0	(4,-2,-2,0)
38.76	2.3232	1.6	(4,-1,-3,0)
39.71	2.2698	4.2	(4,-2,-2,1)
41.21	2.1908	17.6	(4,-1,-3,1)
42.45	2.1292	1.3	(3,0,-3,2)
43.20	2.0941	2.5	(4,0,-4,0)
46.61	1.9487	26.8	(4,-2,-2,2)
49.41	1.8447	5.1	(3,2,-5,1)
49.41	1.8447	10.3	(5,-2,-3,1)
49.89	1.8279	8.4	(5,-1,-4,0)
50.61	1.8035	26.2	(3,-1,-2,3)
51.74	1.7668	10.8	(4,0,-4,2)
54.80	1.6753	3.9	(5,0,-5,0)
55.36	1.6596	2.8	(5,-2,-3,2)

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Energy Properties

Formation Energy/atom

-0.67638

eV/atom

Energy/atom

-62.36999

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-62.3700

eV/atom

Volume/atom

29.63

Å³

c/a Ratio

0.6806

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0024

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

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

24.8974

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.219%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3507

smaller = more stable mixing

VEC

3.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.508

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflrv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294611

Reference Citation

The crystal structure and related material properties of Th10CuGeBi6 were obtained from the Materials Project database (MP-ID: mp-3294611, 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_Th10CuGeBi6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.67225479
_cell_length_b   9.67225472
_cell_length_c   6.58297550
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999687
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th10CuGeBi6
_chemical_formula_sum   'Th10 Cu1 Ge1 Bi6'
_cell_volume   533.34513475
_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  0.00000000  1.0
  Th  Th1  1  0.33333300  0.66666700  0.00000000  1.0
  Th  Th2  1  0.33333300  0.66666700  0.50000000  1.0
  Th  Th3  1  0.66666700  0.33333300  0.50000000  1.0
  Th  Th4  1  0.74434855  0.74434855  0.74479983  1.0
  Th  Th5  1  0.25565145  1.00000000  0.74479983  1.0
  Th  Th6  1  1.00000000  0.25565145  0.74479983  1.0
  Th  Th7  1  0.25565145  0.25565145  0.25520017  1.0
  Th  Th8  1  0.74434855  0.00000000  0.25520017  1.0
  Th  Th9  1  0.00000000  0.74434855  0.25520017  1.0
  Cu  Cu10  1  0.00000000  0.00000000  0.50000000  1.0
  Ge  Ge11  1  0.00000000  0.00000000  0.00000000  1.0
  Bi  Bi12  1  0.38921978  0.38921978  0.74949039  1.0
  Bi  Bi13  1  0.61078022  1.00000000  0.74949039  1.0
  Bi  Bi14  1  1.00000000  0.61078022  0.74949039  1.0
  Bi  Bi15  1  0.61078022  0.61078022  0.25050961  1.0
  Bi  Bi16  1  0.38921978  0.00000000  0.25050961  1.0
  Bi  Bi17  1  0.00000000  0.38921978  0.25050961  1.0

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