Th10CuGeSb6

高熵材料 HEA

MP-ID: mp-3295985 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Th10CuGeSb6

MP-ID

mp-3295985

Elements

Sites

Density

10.3626

g/cm³

Volume

510.72

Å³

Cell a

9.5087

Cell b

9.5087

Cell c

6.5224

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
18.66	4.7544	3.0	(2,-1,-1,0)
21.58	4.1174	9.1	(2,0,-2,0)
23.15	3.8420	13.4	(2,-1,-1,1)
27.35	3.2612	10.6	(0,0,0,2)
28.68	3.1125	26.0	(3,-1,-2,0)
29.46	3.0321	15.4	(1,0,-1,2)
31.86	2.8090	100.0	(3,-1,-2,1)
32.62	2.7449	89.2	(3,0,-3,0)
33.32	2.6893	84.3	(2,-1,-1,2)
33.32	2.6893	42.2	(1,-2,1,2)
35.10	2.5564	1.0	(2,0,-2,2)
37.85	2.3772	2.3	(4,-2,-2,0)
41.91	2.1556	3.8	(4,-1,-3,1)
41.91	2.1556	7.7	(4,-3,-1,1)
43.98	2.0587	5.3	(4,0,-4,0)
45.90	1.9772	2.5	(2,-1,-1,3)
47.32	1.9210	37.4	(4,-2,-2,2)
48.17	1.8892	2.0	(5,-2,-3,0)
48.67	1.8708	6.7	(4,-1,-3,2)
50.28	1.8146	14.9	(5,-2,-3,1)
50.28	1.8146	7.4	(3,-5,2,1)
50.81	1.7970	13.6	(5,-1,-4,0)
51.26	1.7824	26.7	(3,-1,-2,3)
52.57	1.7409	20.0	(4,0,-4,2)

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Energy Properties

Formation Energy/atom

-0.89049

eV/atom

Energy/atom

-51.65212

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-51.6521

eV/atom

Volume/atom

28.37

Å³

c/a Ratio

0.6859

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.556

Element Family

Actinide

Solute Fraction

0.444

Interstitial Fraction

0.000

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

6.7770

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.567%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3624

smaller = more stable mixing

VEC

3.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.014

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnsr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295985

Reference Citation

The crystal structure and related material properties of Th10CuGeSb6 were obtained from the Materials Project database (MP-ID: mp-3295985, 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_Th10CuGeSb6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.50869821
_cell_length_b   9.50869738
_cell_length_c   6.52238284
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999591
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th10CuGeSb6
_chemical_formula_sum   'Th10 Cu1 Ge1 Sb6'
_cell_volume   510.71548509
_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  0.73923818  0.73923818  0.75479989  1.0
  Th  Th5  1  0.26076182  0.00000000  0.75479989  1.0
  Th  Th6  1  0.00000000  0.26076182  0.75479989  1.0
  Th  Th7  1  0.26076182  0.26076182  0.24520011  1.0
  Th  Th8  1  0.73923818  1.00000000  0.24520011  1.0
  Th  Th9  1  1.00000000  0.73923818  0.24520011  1.0
  Cu  Cu10  1  0.00000000  0.00000000  0.00000000  1.0
  Ge  Ge11  1  0.00000000  0.00000000  0.50000000  1.0
  Sb  Sb12  1  0.38720798  0.38720798  0.75099619  1.0
  Sb  Sb13  1  0.61279202  1.00000000  0.75099619  1.0
  Sb  Sb14  1  0.00000000  0.61279202  0.75099619  1.0
  Sb  Sb15  1  0.61279202  0.61279202  0.24900381  1.0
  Sb  Sb16  1  0.38720798  0.00000000  0.24900381  1.0
  Sb  Sb17  1  0.00000000  0.38720798  0.24900381  1.0

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