Cu12Sb4S13
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-647164 · Space group: I-43m (#217)
Basic Information
Formula
Cu12Sb4S13
MP-ID
mp-647164
Elements
3
Sites
29
Density
5.0670
g/cm³
Volume
546.12
ų
Cell a
8.9185
Å
Cell b
8.9185
Å
Cell c
8.9186
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
I-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cI
Stability
Yes
Packing Fraction
0.6802
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.22 | 5.1493 | 4.1 | (1,-1,-1) |
| 17.22 | 5.1492 | 4.1 | (1,-1,1) |
| 17.22 | 5.1492 | 4.1 | (1,1,-1) |
| 24.45 | 3.6412 | 4.9 | (0,0,2) |
| 24.45 | 3.6412 | 4.9 | (0,2,0) |
| 24.45 | 3.6412 | 4.9 | (2,0,0) |
| 24.45 | 3.6409 | 4.9 | (2,0,-2) |
| 24.45 | 3.6409 | 4.9 | (2,-2,0) |
| 24.45 | 3.6409 | 4.9 | (0,2,-2) |
| 30.06 | 2.9731 | 100.0 | (1,1,1) |
| 30.06 | 2.9729 | 100.0 | (1,1,-3) |
| 30.06 | 2.9728 | 100.0 | (3,-1,-1) |
| 30.06 | 2.9728 | 100.0 | (1,-3,1) |
| 32.53 | 2.7526 | 1.7 | (0,1,2) |
| 32.53 | 2.7526 | 1.7 | (1,0,2) |
| 32.53 | 2.7526 | 1.7 | (0,2,1) |
| 32.53 | 2.7526 | 1.7 | (2,0,1) |
| 32.53 | 2.7525 | 1.7 | (1,2,0) |
| 32.53 | 2.7525 | 1.7 | (2,1,0) |
| 32.53 | 2.7524 | 1.7 | (1,0,-3) |
| 32.53 | 2.7524 | 1.7 | (0,1,-3) |
| 32.53 | 2.7524 | 1.7 | (1,-3,0) |
| 32.53 | 2.7524 | 1.7 | (3,-1,0) |
| 32.53 | 2.7524 | 1.7 | (3,0,-1) |
Energy Properties
Formation Energy/atom
-0.29932
eV/atom
Energy/atom
-11.93482
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.9348
eV/atom
Volume/atom
18.83
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0224
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.003700
μB/ų
Elastic Properties
KVRH
59.344
GPa
GVRH
73.669
GPa
Young's Modulus E
156.322
GPa
Poisson Ratio ν
0.061
Pugh Ratio K/G
0.806
Vickers Hardness Est.
28.861
GPa
Ductility
Ductile
Anisotropy
233,137.737
Lame λ
10.231
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.448
Element Family
Metalloid-Nonmetal
Solute Fraction
0.552
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9980
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2977
J/mol·K
Ω Parameter
0.2529
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.044%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3231
smaller = more stable mixing
VEC
7.931
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-28.237
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9085
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.504
Family
S-rich Multi-Component
Matrix Element
S · 0.448
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
233,137.7370
Homogeneous Poisson ν
0.0610
Debye Temperature
464.8
K
Sound Velocity
4,154.3
m/s
Homogeneity
0.0610
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-647164
Reference Citation
The crystal structure and related material properties of Cu12Sb4S13 were obtained from the Materials Project database (MP-ID: mp-647164, 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_Cu12Sb4S13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91852242
_cell_length_b 8.91851153
_cell_length_c 8.91855454
_cell_angle_alpha 109.46895004
_cell_angle_beta 109.46928727
_cell_angle_gamma 109.46939010
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu12Sb4S13
_chemical_formula_sum 'Cu12 Sb4 S13'
_cell_volume 546.12267380
_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
Cu Cu0 1 0.77695469 0.77695068 0.99999266 1.0
Cu Cu1 1 0.00000726 0.22306477 0.22304072 1.0
Cu Cu2 1 0.74999595 0.24999685 0.49998794 1.0
Cu Cu3 1 0.22302562 0.99997662 0.22305218 1.0
Cu Cu4 1 0.00001539 0.77697811 0.77695081 1.0
Cu Cu5 1 0.22306098 0.22305882 0.00001937 1.0
Cu Cu6 1 0.77693898 -0.00002712 0.77694775 1.0
Cu Cu7 1 0.49999482 0.74998927 0.25001187 1.0
Cu Cu8 1 0.75001537 0.50002966 0.25001528 1.0
Cu Cu9 1 0.25002211 0.50002567 0.75000902 1.0
Cu Cu10 1 0.50000474 0.24999632 0.75001290 1.0
Cu Cu11 1 0.24999861 0.74999887 0.49999191 1.0
Sb Sb12 1 0.00000603 0.45535600 0.00001609 1.0
Sb Sb13 1 0.00001949 0.00001349 0.45537129 1.0
Sb Sb14 1 0.45536831 0.00001723 0.00000810 1.0
Sb Sb15 1 0.54463507 0.54463781 0.54463022 1.0
S S16 1 0.51833400 -0.00001099 0.75160355 1.0
S S17 1 0.24837536 0.76671111 0.24837859 1.0
S S18 1 0.51834350 0.75161761 0.00000546 1.0
S S19 1 0.24837670 0.24838306 0.76672047 1.0
S S20 1 -0.00000365 0.51833734 0.75161686 1.0
S S21 1 0.76671798 0.24838511 0.24837186 1.0
S S22 1 0.48165925 0.48165699 0.23327171 1.0
S S23 1 0.23327514 0.48165835 0.48165811 1.0
S S24 1 0.48164545 0.23326717 0.48164952 1.0
S S25 1 0.75160698 0.51833578 -0.00000738 1.0
S S26 1 0.75160762 0.99998734 0.51833515 1.0
S S27 1 0.00000169 0.75161090 0.51833632 1.0
S S28 1 -0.00000043 -0.00000081 0.00000066 1.0
