Basic Information
Formula
Cu2WSe4
MP-ID
mp-1025150
Elements
3
Sites
7
Density
6.0972
g/cm³
Volume
170.70
ų
Cell a
5.6270
Å
Cell b
5.6270
Å
Cell c
5.3910
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-42m
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
tP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.75 | 5.6270 | 30.3 | (1,0,0) |
| 16.44 | 5.3910 | 1.8 | (0,0,1) |
| 22.84 | 3.8928 | 25.8 | (1,0,1) |
| 27.87 | 3.2014 | 100.0 | (1,1,1) |
| 35.68 | 2.5165 | 8.4 | (2,1,0) |
| 36.98 | 2.4310 | 7.6 | (1,0,2) |
| 39.52 | 2.2803 | 12.6 | (2,1,1) |
| 45.60 | 1.9895 | 25.8 | (2,2,0) |
| 46.67 | 1.9464 | 47.5 | (2,0,2) |
| 48.54 | 1.8757 | 1.8 | (3,0,0) |
| 49.56 | 1.8395 | 6.6 | (2,1,2) |
| 51.59 | 1.7715 | 3.0 | (3,0,1) |
| 53.53 | 1.7118 | 2.7 | (1,0,3) |
| 54.29 | 1.6898 | 30.3 | (3,1,1) |
| 56.16 | 1.6377 | 13.4 | (1,1,3) |
| 59.20 | 1.5607 | 1.9 | (3,2,0) |
| 60.10 | 1.5396 | 1.8 | (3,0,2) |
| 61.90 | 1.4991 | 3.4 | (3,2,1) |
| 63.63 | 1.4624 | 3.2 | (2,1,3) |
| 66.46 | 1.4068 | 8.2 | (4,0,0) |
| 68.79 | 1.3648 | 1.2 | (4,1,0) |
| 69.61 | 1.3506 | 2.5 | (3,2,2) |
| 69.78 | 1.3478 | 3.4 | (0,0,4) |
| 71.28 | 1.3230 | 2.3 | (4,1,1) |
Energy Properties
Formation Energy/atom
-0.21293
eV/atom
Energy/atom
-18.82831
eV/atom
Energy above Hull
0.1878
eV/atom
Uncorrected Energy
-5.1646
eV/atom
Volume/atom
24.39
ų
c/a Ratio
0.9581
Electronic Properties
Metallic
Non-metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025150
Reference Citation
The crystal structure and related material properties of Cu2WSe4 were obtained from the Materials Project database (MP-ID: mp-1025150, 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_Cu2WSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62703600
_cell_length_b 5.62703600
_cell_length_c 5.39103500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2WSe4
_chemical_formula_sum 'Cu2 W1 Se4'
_cell_volume 170.69922080
_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 0.50000000 0.00000000 0.50000000 1.0
Cu Cu1 1 0.00000000 0.50000000 0.50000000 1.0
W W2 1 0.00000000 0.00000000 0.00000000 1.0
Se Se3 1 0.25032000 0.74968000 0.23806200 1.0
Se Se4 1 0.74968000 0.25032000 0.23806200 1.0
Se Se5 1 0.25032000 0.25032000 0.76193800 1.0
Se Se6 1 0.74968000 0.74968000 0.76193800 1.0
