Basic Information
Formula
Cu3SbS3
MP-ID
mp-647606
Elements
3
Sites
28
Density
5.2881
g/cm³
Volume
513.21
ų
Cell a
8.7359
Å
Cell b
8.7359
Å
Cell c
8.7359
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
No
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 |
|---|---|---|---|
| 12.41 | 7.1328 | 4.1 | (1,0,0) |
| 17.58 | 5.0437 | 3.2 | (1,1,-1) |
| 21.58 | 4.1181 | 8.0 | (1,1,0) |
| 24.97 | 3.5664 | 10.7 | (2,0,0) |
| 30.70 | 2.9120 | 100.0 | (1,1,1) |
| 33.23 | 2.6960 | 12.2 | (2,1,0) |
| 35.60 | 2.5218 | 17.7 | (2,2,-2) |
| 37.84 | 2.3776 | 17.7 | (3,0,0) |
| 39.97 | 2.2556 | 4.6 | (3,1,-1) |
| 42.01 | 2.1506 | 11.3 | (2,1,1) |
| 45.87 | 1.9783 | 23.5 | (3,1,0) |
| 49.49 | 1.8417 | 8.4 | (3,2,-1) |
| 51.23 | 1.7832 | 33.8 | (4,0,0) |
| 52.93 | 1.7300 | 8.7 | (2,2,1) |
| 54.59 | 1.6812 | 3.4 | (3,1,1) |
| 56.21 | 1.6364 | 16.5 | (3,2,0) |
| 57.81 | 1.5949 | 3.1 | (4,2,-2) |
| 59.38 | 1.5565 | 1.6 | (4,1,0) |
| 60.92 | 1.5207 | 17.6 | (3,3,-1) |
| 62.44 | 1.4873 | 5.3 | (4,2,-1) |
| 65.42 | 1.4266 | 8.5 | (3,2,1) |
| 68.33 | 1.3727 | 2.7 | (4,1,1) |
| 73.99 | 1.2811 | 6.4 | (4,3,-1) |
| 75.38 | 1.2609 | 3.5 | (4,4,-4) |
Energy Properties
Formation Energy/atom
-0.24466
eV/atom
Energy/atom
-12.00878
eV/atom
Energy above Hull
0.0415
eV/atom
Uncorrected Energy
-4.2911
eV/atom
Volume/atom
18.33
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
1.0477
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.002040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.429
Element Family
N/A
Solute Fraction
0.571
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.572
Family
Cu-rich Multi-Component
Matrix Element
Cu · 0.429
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-647606
Reference Citation
The crystal structure and related material properties of Cu3SbS3 were obtained from the Materials Project database (MP-ID: mp-647606, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Cu3SbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73587191
_cell_length_b 8.73587191
_cell_length_c 8.73587191
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3SbS3
_chemical_formula_sum 'Cu12 Sb4 S12'
_cell_volume 513.21209411
_cell_formula_units_Z 4
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 0.81591100 0.81591100 0.00000000 1.0
Cu Cu1 1 0.75000000 0.25000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.25000000 0.75000000 1.0
Cu Cu3 1 0.75000000 0.50000000 0.25000000 1.0
Cu Cu4 1 0.00000000 0.18408900 0.18408900 1.0
Cu Cu5 1 0.18408900 0.18408900 0.00000000 1.0
Cu Cu6 1 0.18408900 0.00000000 0.18408900 1.0
Cu Cu7 1 0.25000000 0.75000000 0.50000000 1.0
Cu Cu8 1 0.81591100 0.00000000 0.81591100 1.0
Cu Cu9 1 0.25000000 0.50000000 0.75000000 1.0
Cu Cu10 1 0.50000000 0.75000000 0.25000000 1.0
Cu Cu11 1 0.00000000 0.81591100 0.81591100 1.0
Sb Sb12 1 0.00000000 0.44995300 0.00000000 1.0
Sb Sb13 1 0.44995300 0.00000000 0.00000000 1.0
Sb Sb14 1 0.55004700 0.55004700 0.55004700 1.0
Sb Sb15 1 0.00000000 0.00000000 0.44995300 1.0
S S16 1 0.22568500 0.47091500 0.47091500 1.0
S S17 1 0.00000000 0.75477000 0.52908500 1.0
S S18 1 0.77431500 0.24523000 0.24523000 1.0
S S19 1 0.47091500 0.47091500 0.22568500 1.0
S S20 1 0.24523000 0.77431500 0.24523000 1.0
S S21 1 0.47091500 0.22568500 0.47091500 1.0
S S22 1 0.00000000 0.52908500 0.75477000 1.0
S S23 1 0.75477000 0.52908500 0.00000000 1.0
S S24 1 0.75477000 0.00000000 0.52908500 1.0
S S25 1 0.24523000 0.24523000 0.77431500 1.0
S S26 1 0.52908500 0.75477000 0.00000000 1.0
S S27 1 0.52908500 0.00000000 0.75477000 1.0
