Cu3SbS4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-649627 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Cu3SbS4

MP-ID

mp-649627

Elements

Sites

Density

3.2155

g/cm³

Volume

455.13

Å³

Cell a

8.6341

Cell b

8.6341

Cell c

8.6341

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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
12.56	7.0497	6.6	(1,1,1)
14.51	6.1052	100.0	(1,1,0)
20.57	4.3170	6.0	(2,1,1)
24.17	3.6816	6.7	(2,2,1)
25.27	3.5248	6.0	(2,2,2)
29.26	3.0526	16.5	(2,2,0)
31.95	2.8013	5.2	(3,2,2)
32.80	2.7303	35.1	(3,2,1)
36.03	2.4924	2.2	(3,3,2)
38.30	2.3499	2.1	(3,3,3)
41.85	2.1585	60.4	(4,2,2)
44.52	2.0351	24.4	(4,3,3)
49.52	1.8408	2.7	(4,4,2)
51.88	1.7624	5.2	(4,4,4)
54.17	1.6933	16.7	(5,3,2)
56.39	1.6317	1.9	(5,2,1)
58.02	1.5897	2.1	(5,4,4)
60.67	1.5263	8.9	(4,4,0)
62.23	1.4917	1.4	(5,5,3)
62.75	1.4807	10.9	(5,5,4)
64.79	1.4390	1.1	(5,5,2)
68.76	1.3652	7.0	(6,4,2)
70.71	1.3323	7.5	(6,5,3)
76.43	1.2462	16.7	(6,6,4)

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Energy Properties

Formation Energy/atom

0.18248

eV/atom

Energy/atom

-11.11537

eV/atom

Energy above Hull

0.4831

eV/atom

Uncorrected Energy

-3.8626

eV/atom

Volume/atom

28.45

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2726

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000600

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

0.2367

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.198%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3245

smaller = more stable mixing

VEC

7.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.937

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnkfz aaadtjrr aaadznmq aaaetpkc aaafwwbq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-649627

Reference Citation

The crystal structure and related material properties of Cu3SbS4 were obtained from the Materials Project database (MP-ID: mp-649627, 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_Cu3SbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63406937
_cell_length_b   8.63406937
_cell_length_c   8.63406937
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3SbS4
_chemical_formula_sum   'Cu6 Sb2 S8'
_cell_volume   455.12595472
_cell_formula_units_Z   2
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
  Cu  Cu0  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu1  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu2  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu4  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu5  1  0.00000000  0.50000000  0.00000000  1.0
  Sb  Sb6  1  0.25000000  0.25000000  0.25000000  1.0
  Sb  Sb7  1  0.75000000  0.75000000  0.75000000  1.0
  S  S8  1  0.13766100  0.13766100  0.58701600  1.0
  S  S9  1  0.86233900  0.86233900  0.41298400  1.0
  S  S10  1  0.13766100  0.13766100  0.13766100  1.0
  S  S11  1  0.86233900  0.86233900  0.86233900  1.0
  S  S12  1  0.86233900  0.41298400  0.86233900  1.0
  S  S13  1  0.41298400  0.86233900  0.86233900  1.0
  S  S14  1  0.58701600  0.13766100  0.13766100  1.0
  S  S15  1  0.13766100  0.58701600  0.13766100  1.0

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