Basic Information
Formula
Cu2Se
MP-ID
mp-1021499
Elements
2
Sites
12
Density
6.6311
g/cm³
Volume
206.39
ų
Cell a
4.2662
Å
Cell b
4.2662
Å
Cell c
11.3400
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_32_12
Point Group
422
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 |
|---|---|---|---|
| 22.26 | 3.9930 | 10.4 | (1,0,1) |
| 26.14 | 3.4090 | 80.5 | (1,0,2) |
| 30.67 | 2.9153 | 100.0 | (1,1,1) |
| 31.56 | 2.8350 | 3.2 | (0,0,4) |
| 31.62 | 2.8292 | 14.1 | (1,0,3) |
| 38.11 | 2.3612 | 78.0 | (1,0,4) |
| 38.17 | 2.3579 | 15.2 | (1,1,3) |
| 42.37 | 2.1331 | 39.4 | (2,0,0) |
| 43.15 | 2.0964 | 9.4 | (2,0,1) |
| 43.82 | 2.0659 | 55.9 | (1,1,4) |
| 45.28 | 2.0026 | 19.3 | (1,0,5) |
| 45.43 | 1.9965 | 26.4 | (2,0,2) |
| 48.38 | 1.8815 | 13.7 | (2,1,1) |
| 49.04 | 1.8577 | 16.0 | (2,0,3) |
| 50.47 | 1.8083 | 86.2 | (2,1,2) |
| 52.99 | 1.7280 | 33.3 | (1,0,6) |
| 53.78 | 1.7045 | 10.9 | (2,0,4) |
| 53.82 | 1.7033 | 26.5 | (2,1,3) |
| 61.20 | 1.5145 | 6.4 | (1,0,7) |
| 62.08 | 1.4952 | 7.4 | (2,2,1) |
| 63.74 | 1.4600 | 19.4 | (2,1,5) |
| 66.77 | 1.4009 | 5.8 | (2,2,3) |
| 69.70 | 1.3491 | 13.3 | (3,1,0) |
| 69.93 | 1.3452 | 5.4 | (1,0,8) |
Energy Properties
Formation Energy/atom
-0.04655
eV/atom
Energy/atom
-12.04827
eV/atom
Energy above Hull
0.1117
eV/atom
Uncorrected Energy
-3.8974
eV/atom
Volume/atom
17.20
ų
c/a Ratio
2.6581
Electronic Properties
Metallic
Metal
Band Gap
0.002
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0021
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
75.852
GPa
GVRH
26.749
GPa
Young's Modulus E
71.806
GPa
Poisson Ratio ν
0.342
Pugh Ratio K/G
2.836
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.513
Lame λ
58.019
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.713
Family
Cu-based Alloy
Matrix Element
Cu · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1021499
Reference Citation
The crystal structure and related material properties of Cu2Se were obtained from the Materials Project database (MP-ID: mp-1021499, 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_Cu2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26622700
_cell_length_b 4.26622700
_cell_length_c 11.33994900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2Se
_chemical_formula_sum 'Cu8 Se4'
_cell_volume 206.39492829
_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 0.01973000 0.65534500 0.32651300 1.0
Cu Cu1 1 0.48027000 0.15534500 0.42348700 1.0
Cu Cu2 1 0.84465500 0.51973000 0.07651300 1.0
Cu Cu3 1 0.98027000 0.34465500 0.82651300 1.0
Cu Cu4 1 0.34465500 0.98027000 0.17348700 1.0
Cu Cu5 1 0.51973000 0.84465500 0.92348700 1.0
Cu Cu6 1 0.15534500 0.48027000 0.57651300 1.0
Cu Cu7 1 0.65534500 0.01973000 0.67348700 1.0
Se Se8 1 0.47981300 0.52018700 0.75000000 1.0
Se Se9 1 0.02018700 0.02018700 0.00000000 1.0
Se Se10 1 0.97981300 0.97981300 0.50000000 1.0
Se Se11 1 0.52018700 0.47981300 0.25000000 1.0
