ThCu4(AuO4)3

高熵材料 HEA

MP-ID: mp-3294048 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

ThCu4(AuO4)3

MP-ID

mp-3294048

Elements

Sites

Density

9.9121

g/cm³

Volume

212.61

Å³

Cell a

6.5123

Cell b

6.5123

Cell c

6.5123

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Im-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.6802

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 23)

2θ	d (Å)	I	hkl
23.66	3.7599	34.4	(1,1,-1)
33.71	2.6586	20.0	(0,2,0)
33.71	2.6586	100.0	(2,0,0)
37.83	2.3780	1.1	(2,-1,1)
41.60	2.1708	8.6	(1,1,1)
41.60	2.1708	8.6	(3,-1,-1)
48.42	1.8800	27.4	(2,2,-2)
54.58	1.6815	1.5	(1,3,-1)
54.58	1.6815	11.6	(3,1,-1)
54.58	1.6815	2.6	(3,-1,-3)
60.30	1.5350	22.1	(2,2,0)
60.30	1.5350	31.0	(4,0,-2)
70.89	1.3293	5.2	(4,0,0)
70.89	1.3293	10.3	(4,0,-4)
75.92	1.2533	1.2	(3,1,1)
75.92	1.2533	5.2	(5,-1,-1)
75.92	1.2533	3.2	(3,-3,3)
80.84	1.1890	5.3	(4,2,-2)
80.84	1.1890	13.9	(4,2,-4)
80.84	1.1890	1.6	(2,-4,4)
85.69	1.1337	1.8	(3,3,-1)
85.69	1.1337	2.2	(5,1,-3)
85.69	1.1337	1.3	(3,3,-5)

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Energy Properties

Formation Energy/atom

-1.02210

eV/atom

Energy/atom

-18.03649

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.0365

eV/atom

Volume/atom

10.63

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1104

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000520

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

3.7476

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.274%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7227

smaller = more stable mixing

VEC

6.350

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.440

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkwe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294048

Reference Citation

The crystal structure and related material properties of ThCu4(AuO4)3 were obtained from the Materials Project database (MP-ID: mp-3294048, 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_ThCu4(AuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51232242
_cell_length_b   6.51232276
_cell_length_c   6.51232182
_cell_angle_alpha   109.47121773
_cell_angle_beta   109.47121876
_cell_angle_gamma   109.47121724
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThCu4(AuO4)3
_chemical_formula_sum   'Th1 Cu4 Au3 O12'
_cell_volume   212.61104282
_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  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu3  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu4  1  0.00000000  0.00000000  0.50000000  1.0
  Au  Au5  1  0.00000000  0.50000000  0.50000000  1.0
  Au  Au6  1  0.50000000  0.50000000  0.00000000  1.0
  Au  Au7  1  0.50000000  0.00000000  0.50000000  1.0
  O  O8  1  0.29528410  0.82617522  0.12145932  1.0
  O  O9  1  0.70471590  0.17382478  0.87854068  1.0
  O  O10  1  0.70471590  0.82617522  0.53089112  1.0
  O  O11  1  0.87854068  0.70471590  0.17382478  1.0
  O  O12  1  0.82617522  0.12145932  0.29528410  1.0
  O  O13  1  0.17382478  0.46910888  0.29528410  1.0
  O  O14  1  0.46910888  0.29528410  0.17382478  1.0
  O  O15  1  0.17382478  0.87854068  0.70471590  1.0
  O  O16  1  0.29528410  0.17382478  0.46910888  1.0
  O  O17  1  0.12145932  0.29528410  0.82617522  1.0
  O  O18  1  0.82617522  0.53089112  0.70471590  1.0
  O  O19  1  0.53089112  0.70471590  0.82617522  1.0

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