Basic Information
Formula
Cu3O2
MP-ID
mp-1022728
Elements
2
Sites
5
Density
6.1476
g/cm³
Volume
60.14
ų
Cell a
4.6562
Å
Cell b
4.6562
Å
Cell c
4.6562
Å
α Angle
128.50
°
β Angle
128.50
°
γ Angle
75.82
°
Space Group
I4/mmm
Point Group
4/mmm
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.23 | 3.6736 | 3.4 | (1,1,-1) |
| 25.13 | 3.5441 | 53.9 | (1,0,0) |
| 31.26 | 2.8609 | 34.4 | (0,0,1) |
| 39.94 | 2.2572 | 100.0 | (1,1,0) |
| 43.18 | 2.0951 | 12.3 | (2,1,-1) |
| 44.80 | 2.0230 | 65.4 | (1,-1,1) |
| 49.63 | 1.8368 | 23.5 | (2,2,-2) |
| 51.58 | 1.7721 | 2.3 | (2,0,0) |
| 52.05 | 1.7569 | 13.7 | (1,0,1) |
| 59.84 | 1.5457 | 8.5 | (2,2,-1) |
| 63.97 | 1.4553 | 7.0 | (2,1,0) |
| 65.22 | 1.4305 | 18.8 | (0,0,2) |
| 67.86 | 1.3812 | 2.9 | (3,2,-2) |
| 69.07 | 1.3599 | 31.0 | (3,1,-1) |
| 71.07 | 1.3265 | 2.5 | (2,-1,1) |
| 74.10 | 1.2795 | 4.1 | (1,-1,2) |
| 79.29 | 1.2083 | 24.9 | (2,0,1) |
| 81.47 | 1.1814 | 1.7 | (3,0,0) |
| 85.04 | 1.1407 | 3.0 | (3,2,-1) |
| 86.17 | 1.1286 | 16.0 | (2,2,0) |
| 86.44 | 1.1258 | 10.0 | (3,3,-2) |
| 88.05 | 1.1093 | 2.7 | (1,0,2) |
Energy Properties
Formation Energy/atom
-0.60346
eV/atom
Energy/atom
-5.04217
eV/atom
Energy above Hull
0.1604
eV/atom
Uncorrected Energy
-4.7674
eV/atom
Volume/atom
12.03
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0015
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
KVRH
112.469
GPa
GVRH
36.808
GPa
Young's Modulus E
99.563
GPa
Poisson Ratio ν
0.352
Pugh Ratio K/G
3.056
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
5.011
Lame λ
87.930
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.645
Family
Cu-based Alloy
Matrix Element
Cu · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022728
Reference Citation
The crystal structure and related material properties of Cu3O2 were obtained from the Materials Project database (MP-ID: mp-1022728, 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_Cu3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65621887
_cell_length_b 4.65621887
_cell_length_c 4.65621887
_cell_angle_alpha 128.49700004
_cell_angle_beta 128.49700004
_cell_angle_gamma 75.82127958
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3O2
_chemical_formula_sum 'Cu3 O2'
_cell_volume 60.13646627
_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 0.25000000 0.75000000 0.50000000 1.0
Cu Cu1 1 0.75000000 0.25000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
O O3 1 0.00000000 0.50000000 0.50000000 1.0
O O4 1 0.50000000 0.00000000 0.50000000 1.0
