Cu8O
Traditional Materials TRAMP-ID: mp-31217 · Space group: Cmmm (#65)
Basic Information
Formula
Cu8O
MP-ID
mp-31217
Elements
2
Sites
9
Density
8.2083
g/cm³
Volume
106.08
ų
Cell a
4.4179
Å
Cell b
4.4179
Å
Cell c
5.4366
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
91.32
°
Space Group
Cmmm
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.10 | 4.4167 | 1.3 | (1,0,0) |
| 28.92 | 3.0878 | 2.9 | (1,1,0) |
| 32.78 | 2.7318 | 2.3 | (1,-1,1) |
| 38.90 | 2.3150 | 12.1 | (1,0,2) |
| 40.86 | 2.2083 | 92.1 | (2,0,0) |
| 43.94 | 2.0606 | 100.0 | (1,-1,2) |
| 44.27 | 2.0460 | 3.9 | (2,0,1) |
| 44.40 | 2.0403 | 72.9 | (1,1,2) |
| 45.50 | 1.9936 | 12.1 | (2,-1,0) |
| 46.39 | 1.9573 | 22.1 | (2,1,0) |
| 50.35 | 1.8122 | 1.9 | (0,0,3) |
| 58.07 | 1.5884 | 9.9 | (2,1,2) |
| 58.42 | 1.5798 | 17.8 | (2,-2,0) |
| 58.74 | 1.5720 | 1.2 | (1,-1,3) |
| 59.11 | 1.5629 | 3.1 | (1,1,3) |
| 59.91 | 1.5439 | 8.7 | (2,2,0) |
| 62.54 | 1.4852 | 1.2 | (2,2,1) |
| 63.15 | 1.4722 | 1.1 | (3,0,0) |
| 67.53 | 1.3872 | 2.3 | (3,1,0) |
| 69.11 | 1.3591 | 10.7 | (0,0,4) |
| 70.09 | 1.3425 | 2.2 | (2,2,2) |
| 73.10 | 1.2946 | 16.5 | (3,0,2) |
| 76.22 | 1.2491 | 20.5 | (3,-1,2) |
| 77.21 | 1.2356 | 13.4 | (3,1,2) |
Energy Properties
Formation Energy/atom
-0.09725
eV/atom
Energy/atom
-4.29076
eV/atom
Energy above Hull
0.1176
eV/atom
Uncorrected Energy
-4.2144
eV/atom
Volume/atom
11.79
ų
c/a Ratio
1.2306
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.889
Element Family
N/A
Solute Fraction
0.111
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.699
Family
Cu-based Alloy
Matrix Element
Cu · 0.889
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31217
Reference Citation
The crystal structure and related material properties of Cu8O were obtained from the Materials Project database (MP-ID: mp-31217, 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_Cu8O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41785231
_cell_length_b 4.41785231
_cell_length_c 5.43657600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.31703323
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu8O
_chemical_formula_sum 'Cu8 O1'
_cell_volume 106.07990017
_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 0.78791000 0.78791000 0.50000000 1.0
Cu Cu1 1 0.21209000 0.21209000 0.50000000 1.0
Cu Cu2 1 0.81180100 0.81180100 0.00000000 1.0
Cu Cu3 1 0.18819900 0.18819900 0.00000000 1.0
Cu Cu4 1 0.27583800 0.72416200 0.27283700 1.0
Cu Cu5 1 0.27583800 0.72416200 0.72716300 1.0
Cu Cu6 1 0.72416200 0.27583800 0.72716300 1.0
Cu Cu7 1 0.72416200 0.27583800 0.27283700 1.0
O O8 1 0.50000000 0.50000000 0.00000000 1.0
