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Cu12Sb4S13

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-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
Cubic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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)
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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
-

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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
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