Cu2O3

Traditional Materials TRA

MP-ID: mp-755040 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Cu2O3

MP-ID

mp-755040

Elements

Sites

Density

4.3141

g/cm³

Volume

269.57

Å³

Cell a

3.5995

Cell b

7.7571

Cell c

10.4199

α Angle

67.90

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.31	7.1873	32.2	(0,1,0)
17.87	4.9637	23.3	(0,1,2)
18.38	4.8273	100.0	(0,0,2)
24.78	3.5937	24.6	(0,2,0)
25.81	3.4512	32.8	(0,1,-2)
26.43	3.3727	29.7	(1,0,1)
27.70	3.2204	25.7	(1,1,1)
27.72	3.2185	49.8	(1,1,0)
30.68	2.9140	14.7	(1,1,2)
30.73	2.9098	18.6	(1,1,-1)
33.98	2.6384	11.3	(1,2,1)
34.46	2.6025	13.2	(0,1,4)
34.99	2.5642	20.2	(0,3,2)
35.24	2.5469	12.9	(1,2,2)
35.29	2.5432	3.1	(1,2,0)
35.99	2.4956	12.6	(1,1,3)
36.05	2.4912	11.8	(1,1,-2)
36.19	2.4818	12.8	(0,2,4)
37.49	2.3991	8.4	(1,0,3)
37.54	2.3958	19.3	(0,3,0)
38.85	2.3180	14.4	(1,2,3)
38.95	2.3123	10.1	(1,2,-1)
42.88	2.1090	4.2	(1,1,4)
42.96	2.1053	5.0	(1,1,-3)

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Energy Properties

Formation Energy/atom

-0.78703

eV/atom

Energy/atom

-5.39549

eV/atom

Energy above Hull

0.0649

eV/atom

Uncorrected Energy

-4.9833

eV/atom

Volume/atom

13.48

Å³

c/a Ratio

2.8948

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.8429

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.623

Family

Binary Alloy

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (2)

aaabzmbk aaaecaqj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755040

Reference Citation

The crystal structure and related material properties of Cu2O3 were obtained from the Materials Project database (MP-ID: mp-755040, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Cu2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59952600
_cell_length_b   7.75706700
_cell_length_c   10.41992724
_cell_angle_alpha   67.90345068
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2O3
_chemical_formula_sum   'Cu8 O12'
_cell_volume   269.57338233
_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  0.99973400  0.48456500  0.87279700  1.0
  Cu  Cu1  1  0.75060100  0.13841600  0.25903000  1.0
  Cu  Cu2  1  0.49973400  0.51543500  0.62720300  1.0
  Cu  Cu3  1  0.25060100  0.86158400  0.24097000  1.0
  Cu  Cu4  1  0.74939900  0.13841600  0.75903000  1.0
  Cu  Cu5  1  0.50026600  0.48456500  0.37279700  1.0
  Cu  Cu6  1  0.24939900  0.86158400  0.74097000  1.0
  Cu  Cu7  1  0.00026600  0.51543500  0.12720300  1.0
  O  O8  1  0.79614400  0.36627200  0.04517100  1.0
  O  O9  1  0.19593500  0.64462600  0.70328800  1.0
  O  O10  1  0.69593500  0.35537400  0.79671200  1.0
  O  O11  1  0.25312300  0.07108100  0.29242600  1.0
  O  O12  1  0.75312300  0.92891900  0.20757400  1.0
  O  O13  1  0.70385600  0.36627200  0.54517100  1.0
  O  O14  1  0.29614400  0.63372800  0.45482900  1.0
  O  O15  1  0.24687700  0.07108100  0.79242600  1.0
  O  O16  1  0.74687700  0.92891900  0.70757400  1.0
  O  O17  1  0.30406500  0.64462600  0.20328800  1.0
  O  O18  1  0.80406500  0.35537400  0.29671200  1.0
  O  O19  1  0.20385600  0.63372800  0.95482900  1.0

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