Cu2O3

Traditional Materials TRA

MP-ID: mp-1046820 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Cu2O3

MP-ID

mp-1046820

Elements

Sites

Density

5.4144

g/cm³

Volume

214.79

Å³

Cell a

5.1059

Cell b

5.1059

Cell c

14.8182

α Angle

90.00

β Angle

90.00

γ Angle

146.22

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
11.94	7.4091	100.0	(0,0,2)
18.16	4.8856	5.9	(1,-1,0)
19.13	4.6399	28.3	(1,-1,1)
21.79	4.0787	2.7	(1,-1,2)
24.02	3.7045	11.1	(0,0,4)
25.65	3.4735	4.7	(1,-1,3)
30.28	2.9519	8.7	(1,-1,4)
32.10	2.7883	29.5	(1,0,1)
33.81	2.6510	17.7	(1,0,2)
35.43	2.5339	60.8	(1,-1,5)
36.51	2.4614	13.6	(1,0,3)
36.79	2.4428	18.0	(2,-2,0)
37.31	2.4103	1.6	(2,-2,1)
38.82	2.3200	5.0	(2,-2,2)
40.01	2.2534	17.6	(1,0,4)
40.95	2.2041	8.9	(1,-1,6)
41.16	2.1934	5.4	(2,-1,0)
41.23	2.1897	3.7	(2,-2,3)
41.62	2.1697	35.8	(2,-1,1)
43.01	2.1031	33.7	(2,-1,2)
45.23	2.0046	33.7	(2,-1,3)
46.77	1.9424	18.4	(1,-1,7)
48.22	1.8874	8.3	(2,-1,4)
48.28	1.8850	1.8	(2,-2,5)

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Energy Properties

Formation Energy/atom

-0.65220

eV/atom

Energy/atom

-5.26066

eV/atom

Energy above Hull

0.1997

eV/atom

Uncorrected Energy

-4.8485

eV/atom

Volume/atom

10.74

Å³

c/a Ratio

2.9022

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0003

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.023280

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

0.534

Family

Binary Alloy

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (2)

aaachosp aaadzzrc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046820

Reference Citation

The crystal structure and related material properties of Cu2O3 were obtained from the Materials Project database (MP-ID: mp-1046820, 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_Cu2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10585604
_cell_length_b   5.10585604
_cell_length_c   14.81817800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.21896501
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2O3
_chemical_formula_sum   'Cu8 O12'
_cell_volume   214.79430581
_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  0.63587500  0.36412500  0.04524400  1.0
  Cu  Cu1  1  0.36412500  0.63587500  0.95475600  1.0
  Cu  Cu2  1  0.63587500  0.36412500  0.45475600  1.0
  Cu  Cu3  1  0.36412500  0.63587500  0.54524400  1.0
  Cu  Cu4  1  0.09404200  0.90595800  0.63648400  1.0
  Cu  Cu5  1  0.90595800  0.09404200  0.36351600  1.0
  Cu  Cu6  1  0.90595800  0.09404200  0.13648400  1.0
  Cu  Cu7  1  0.09404200  0.90595800  0.86351600  1.0
  O  O8  1  0.00000000  0.00000000  0.50000000  1.0
  O  O9  1  0.00000000  0.00000000  0.00000000  1.0
  O  O10  1  0.46719600  0.53280400  0.84932600  1.0
  O  O11  1  0.53280400  0.46719600  0.15067400  1.0
  O  O12  1  0.53280400  0.46719600  0.34932600  1.0
  O  O13  1  0.46719600  0.53280400  0.65067400  1.0
  O  O14  1  0.71801500  0.28198500  0.92450100  1.0
  O  O15  1  0.28198500  0.71801500  0.07549900  1.0
  O  O16  1  0.28198500  0.71801500  0.42450100  1.0
  O  O17  1  0.71801500  0.28198500  0.57549900  1.0
  O  O18  1  0.17494200  0.82505800  0.75000000  1.0
  O  O19  1  0.82505800  0.17494200  0.25000000  1.0

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