Cu4O3
Traditional Materials TRAMP-ID: mp-1023130 · Space group: P4/nmm (#129)
Basic Information
Formula
Cu4O3
MP-ID
mp-1023130
Elements
2
Sites
14
Density
6.5235
g/cm³
Volume
153.84
ų
Cell a
4.0484
Å
Cell b
4.0484
Å
Cell c
9.3865
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
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 |
|---|---|---|---|
| 9.42 | 9.3865 | 4.0 | (0,0,1) |
| 28.53 | 3.1288 | 13.3 | (0,0,3) |
| 29.13 | 3.0655 | 3.0 | (1,0,2) |
| 36.78 | 2.4439 | 100.0 | (1,1,2) |
| 38.36 | 2.3466 | 30.6 | (0,0,4) |
| 42.82 | 2.1120 | 4.9 | (1,1,3) |
| 44.63 | 2.0302 | 1.6 | (1,0,4) |
| 44.77 | 2.0242 | 59.8 | (2,0,0) |
| 48.49 | 1.8773 | 2.8 | (0,0,5) |
| 50.28 | 1.8148 | 1.4 | (1,1,4) |
| 53.83 | 1.7031 | 2.2 | (1,0,5) |
| 53.95 | 1.6995 | 7.2 | (2,0,3) |
| 58.82 | 1.5698 | 1.5 | (1,1,5) |
| 59.05 | 1.5644 | 1.4 | (0,0,6) |
| 60.39 | 1.5328 | 28.6 | (2,0,4) |
| 65.18 | 1.4313 | 17.1 | (2,2,0) |
| 68.12 | 1.3765 | 3.6 | (2,0,5) |
| 68.33 | 1.3728 | 9.5 | (1,1,6) |
| 70.19 | 1.3409 | 1.2 | (0,0,7) |
| 72.54 | 1.3032 | 1.6 | (2,1,5) |
| 72.64 | 1.3016 | 2.5 | (2,2,3) |
| 74.55 | 1.2729 | 1.5 | (1,0,7) |
| 77.04 | 1.2378 | 2.3 | (2,0,6) |
| 77.24 | 1.2351 | 21.4 | (3,1,2) |
Energy Properties
Formation Energy/atom
-0.70641
eV/atom
Energy/atom
-5.16937
eV/atom
Energy above Hull
0.1086
eV/atom
Uncorrected Energy
-4.8749
eV/atom
Volume/atom
10.99
ų
c/a Ratio
2.3186
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0011
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 · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.666
Family
Cu-based Alloy
Matrix Element
Cu · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1023130
Reference Citation
The crystal structure and related material properties of Cu4O3 were obtained from the Materials Project database (MP-ID: mp-1023130, 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_Cu4O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04840500
_cell_length_b 4.04840500
_cell_length_c 9.38647000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu4O3
_chemical_formula_sum 'Cu8 O6'
_cell_volume 153.84032956
_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 0.76339000 1.0
Cu Cu1 1 0.50000000 0.00000000 0.23661000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.79601100 1.0
Cu Cu5 1 0.00000000 0.50000000 0.20398900 1.0
Cu Cu6 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.00000000 0.00000000 0.20280100 1.0
O O9 1 0.00000000 0.00000000 0.79719900 1.0
O O10 1 0.00000000 0.50000000 0.50806800 1.0
O O11 1 0.50000000 0.00000000 0.49193200 1.0
O O12 1 0.50000000 0.50000000 0.20280100 1.0
O O13 1 0.50000000 0.50000000 0.79719900 1.0
