CuO
Traditional Materials TRAMP-ID: mp-1064456 · Space group: Cccm (#66)
Basic Information
Formula
CuO
MP-ID
mp-1064456
Elements
2
Sites
4
Density
5.9750
g/cm³
Volume
44.21
ų
Cell a
2.9329
Å
Cell b
2.9329
Å
Cell c
5.1559
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
94.49
°
Space Group
Cccm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 30.58 | 2.9239 | 4.6 | (1,0,0) |
| 34.80 | 2.5780 | 15.0 | (0,0,2) |
| 35.29 | 2.5434 | 100.0 | (1,0,1) |
| 41.95 | 2.1536 | 9.0 | (1,-1,0) |
| 45.56 | 1.9910 | 7.2 | (1,1,0) |
| 46.99 | 1.9337 | 2.1 | (1,0,2) |
| 55.61 | 1.6528 | 18.2 | (1,-1,2) |
| 58.58 | 1.5758 | 15.2 | (1,1,2) |
| 62.71 | 1.4816 | 16.8 | (1,0,3) |
| 63.65 | 1.4619 | 11.4 | (2,0,0) |
| 72.32 | 1.3065 | 10.6 | (2,-1,1) |
| 73.47 | 1.2890 | 3.5 | (0,0,4) |
| 74.63 | 1.2717 | 6.4 | (2,0,2) |
| 77.49 | 1.2317 | 8.6 | (2,1,1) |
| 88.38 | 1.1060 | 2.1 | (1,-1,4) |
Energy Properties
Formation Energy/atom
-0.94171
eV/atom
Energy/atom
-5.46530
eV/atom
Energy above Hull
0.0011
eV/atom
Uncorrected Energy
-5.1218
eV/atom
Volume/atom
11.05
ų
c/a Ratio
1.7580
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0012
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.708
Family
Cu-based Alloy
Matrix Element
Cu · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1064456
Reference Citation
The crystal structure and related material properties of CuO were obtained from the Materials Project database (MP-ID: mp-1064456, 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_CuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93287081
_cell_length_b 2.93287081
_cell_length_c 5.15592800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 94.49291742
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuO
_chemical_formula_sum 'Cu2 O2'
_cell_volume 44.21362047
_cell_formula_units_Z 2
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 0.00000000 0.50000000 0.50000000 1.0
Cu Cu1 1 0.50000000 0.00000000 0.00000000 1.0
O O2 1 0.50000000 0.50000000 0.75000000 1.0
O O3 1 0.50000000 0.50000000 0.25000000 1.0
