Cu2O3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-771359 · Space group: Ia-3 (#206)

Materials Project API

Basic Information

Formula

Cu2O3

MP-ID

mp-771359

Elements

Sites

Density

5.9793

g/cm³

Volume

389.00

Å³

Cell a

7.9651

Cell b

7.9651

Cell c

7.9651

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Ia-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

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
23.70	3.7548	4.7	(1,1,0)
23.70	3.7548	4.7	(1,0,1)
23.70	3.7548	4.7	(0,1,1)
33.76	2.6550	100.0	(1,1,1)
39.18	2.2994	7.7	(2,2,-2)
39.18	2.2993	7.7	(2,-2,2)
39.18	2.2993	7.7	(2,-2,-2)
46.30	1.9609	2.4	(2,1,1)
46.30	1.9609	2.4	(1,2,1)
46.30	1.9609	2.4	(1,1,2)
50.61	1.8038	2.0	(3,1,0)
50.61	1.8038	2.0	(1,3,0)
50.61	1.8038	2.0	(3,0,1)
50.61	1.8037	2.0	(0,3,1)
50.61	1.8037	2.0	(1,0,3)
50.61	1.8037	2.0	(0,1,3)
56.61	1.6259	12.3	(4,0,0)
56.61	1.6259	12.3	(0,4,0)
56.61	1.6259	12.3	(0,0,4)
62.22	1.4920	1.1	(3,3,-2)
62.22	1.4920	1.1	(3,-2,3)
62.22	1.4920	1.1	(2,-3,-3)
65.81	1.4192	1.1	(4,1,0)
65.81	1.4192	1.0	(4,0,1)

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Energy Properties

Formation Energy/atom

-0.83313

eV/atom

Energy/atom

-5.44159

eV/atom

Energy above Hull

0.0188

eV/atom

Uncorrected Energy

-8.4774

eV/atom

Volume/atom

9.73

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0008

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

161.174

GPa

G_VRH

53.715

GPa

Young's Modulus E

145.033

GPa

Poisson Ratio ν

0.350

Pugh Ratio K/G

3.001

Vickers Hardness Est.

2.686

GPa

Ductility

Brittle

Anisotropy

0.009

Lame λ

125.364

GPa

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

0.654

Family

Binary Alloy

Matrix Element

O · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0090

Homogeneous Poisson ν

0.3500

Debye Temperature

522.9

Sound Velocity

3,369.9

m/s

Homogeneity

0.3500

Related Tasks

Related computation task IDs (2)

aaabzhna aaaelwbd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771359

Reference Citation

The crystal structure and related material properties of Cu2O3 were obtained from the Materials Project database (MP-ID: mp-771359, 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   7.96511157
_cell_length_b   7.96511157
_cell_length_c   7.96511157
_cell_angle_alpha   109.47195010
_cell_angle_beta   109.47126046
_cell_angle_gamma   109.47045134
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2O3
_chemical_formula_sum   'Cu16 O24'
_cell_volume   389.00367117
_cell_formula_units_Z   8
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  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.96609748  0.25000000  0.21609748  1.0
  Cu  Cu2  1  0.78390245  0.03390245  0.75000000  1.0
  Cu  Cu3  1  0.71609755  0.46609755  0.25000000  1.0
  Cu  Cu4  1  0.75000000  0.78389891  0.03389891  1.0
  Cu  Cu5  1  0.75000000  0.28389891  0.53389891  1.0
  Cu  Cu6  1  0.46609748  0.25000000  0.71609748  1.0
  Cu  Cu7  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu8  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu9  1  0.53390252  0.75000000  0.28390252  1.0
  Cu  Cu10  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu11  1  0.25000000  0.71610109  0.46610109  1.0
  Cu  Cu12  1  0.25000000  0.21610109  0.96610109  1.0
  Cu  Cu13  1  0.21609755  0.96609755  0.25000000  1.0
  Cu  Cu14  1  0.28390245  0.53390245  0.75000000  1.0
  Cu  Cu15  1  0.03390252  0.75000000  0.78390252  1.0
  O  O16  1  0.78825883  0.06271134  0.51990446  1.0
  O  O17  1  0.71174117  0.23164463  0.27445250  1.0
  O  O18  1  0.26836591  0.98009831  0.04280380  1.0
  O  O19  1  0.93729551  0.48009831  0.21173340  1.0
  O  O20  1  0.76836591  0.72556311  0.28826660  1.0
  O  O21  1  0.43729551  0.22556311  0.45719620  1.0
  O  O22  1  0.04280687  0.26835537  0.98009554  1.0
  O  O23  1  0.45719313  0.43728866  0.22554750  1.0
  O  O24  1  0.98008033  0.04279456  0.26833942  1.0
  O  O25  1  0.77445714  0.54279456  0.56271523  1.0
  O  O26  1  0.51991967  0.78825709  0.06271523  1.0
  O  O27  1  0.72554286  0.28825709  0.76833942  1.0
  O  O28  1  0.27445714  0.71174291  0.23166058  1.0
  O  O29  1  0.22554286  0.45720544  0.43728477  1.0
  O  O30  1  0.48008033  0.21174291  0.93728477  1.0
  O  O31  1  0.01991967  0.95720544  0.73166058  1.0
  O  O32  1  0.95719313  0.73164463  0.01990446  1.0
  O  O33  1  0.54280687  0.56271134  0.77445250  1.0
  O  O34  1  0.56270449  0.77443689  0.54280380  1.0
  O  O35  1  0.23163409  0.27443689  0.71173340  1.0
  O  O36  1  0.06270449  0.51990169  0.78826660  1.0
  O  O37  1  0.73163409  0.01990169  0.95719620  1.0
  O  O38  1  0.21174117  0.93728866  0.48009554  1.0
  O  O39  1  0.28825883  0.76835537  0.72554750  1.0

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