Basic Information
Formula
Cu3SbSe4
MP-ID
mp-9814
Elements
3
Sites
8
Density
5.7763
g/cm³
Volume
180.60
ų
Cell a
5.6644
Å
Cell b
5.6644
Å
Cell c
6.9084
Å
α Angle
114.20
°
β Angle
114.20
°
γ Angle
90.00
°
Space Group
I-42m
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 21)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.53 | 5.0600 | 1.3 | (1,0,-1) |
| 27.33 | 3.2635 | 100.0 | (1,-1,1) |
| 28.53 | 3.1283 | 2.5 | (1,0,-2) |
| 35.48 | 2.5300 | 1.8 | (2,0,-2) |
| 36.35 | 2.4714 | 3.3 | (2,1,-1) |
| 39.12 | 2.3028 | 1.3 | (1,-1,2) |
| 45.28 | 2.0027 | 12.0 | (2,-2,0) |
| 45.28 | 2.0027 | 12.0 | (2,2,-2) |
| 45.43 | 1.9964 | 47.5 | (2,0,-3) |
| 48.91 | 1.8621 | 1.3 | (3,0,-2) |
| 53.70 | 1.7069 | 28.3 | (3,-1,-2) |
| 53.97 | 1.6991 | 13.8 | (1,-1,3) |
| 64.28 | 1.4492 | 1.5 | (3,-2,-2) |
| 65.97 | 1.4161 | 7.2 | (4,0,-2) |
| 66.44 | 1.4072 | 3.5 | (0,0,4) |
| 72.80 | 1.2991 | 5.2 | (3,-3,1) |
| 73.03 | 1.2956 | 7.7 | (3,-1,-4) |
| 73.03 | 1.2956 | 2.6 | (3,1,1) |
| 83.74 | 1.1550 | 7.1 | (4,-2,-3) |
| 83.74 | 1.1550 | 7.1 | (4,2,-5) |
| 84.07 | 1.1514 | 6.9 | (2,-2,4) |
Energy Properties
Formation Energy/atom
-0.23211
eV/atom
Energy/atom
-14.66873
eV/atom
Energy above Hull
0.0108
eV/atom
Uncorrected Energy
-14.6687
eV/atom
Volume/atom
22.58
ų
c/a Ratio
1.2196
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
60.879
GPa
GVRH
20.692
GPa
Young's Modulus E
55.759
GPa
Poisson Ratio ν
0.347
Pugh Ratio K/G
2.942
Vickers Hardness Est.
0.330
GPa
Ductility
Brittle
Anisotropy
0.666
Lame λ
47.084
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6660
Homogeneous Poisson ν
0.3470
Debye Temperature
282.8
K
Sound Velocity
2,127.2
m/s
Homogeneity
0.3470
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9814
Reference Citation
The crystal structure and related material properties of Cu3SbSe4 were obtained from the Materials Project database (MP-ID: mp-9814, 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_Cu3SbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66440410
_cell_length_b 5.66440408
_cell_length_c 6.90842987
_cell_angle_alpha 114.20252313
_cell_angle_beta 114.20252266
_cell_angle_gamma 90.00000403
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3SbSe4
_chemical_formula_sum 'Cu3 Sb1 Se4'
_cell_volume 180.60350210
_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 0.75000000 0.25000000 0.50000000 1.0
Cu Cu1 1 0.50000000 0.50000000 -0.00000000 1.0
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1.0
Sb Sb3 1 -0.00000000 -0.00000000 -0.00000000 1.0
Se Se4 1 0.13207273 0.13207273 0.73268437 1.0
Se Se5 1 0.60061164 0.60061164 0.73268437 1.0
Se Se6 1 0.86792727 0.39938836 0.26731563 1.0
Se Se7 1 0.39938836 0.86792727 0.26731563 1.0
