Cu2O3

Elasticity Data ELA

MP-ID: mp-760432 · Space group: Fdd2 (#43)

Materials Project API

Basic Information

Formula

Cu2O3

MP-ID

mp-760432

Elements

Sites

Density

5.9542

g/cm³

Volume

97.66

Å³

Cell a

5.0974

Cell b

3.4054

Cell c

6.2092

α Angle

74.10

β Angle

84.72

γ Angle

70.41

Space Group

Fdd2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
23.77	3.7427	3.0	(1,0,1)
23.78	3.7420	3.0	(1,0,-1)
28.79	3.1010	60.8	(1,1,0)
28.79	3.1007	60.2	(1,1,1)
28.81	3.0987	60.0	(0,1,0)
28.82	3.0982	60.4	(0,1,1)
29.93	2.9858	30.5	(0,0,2)
35.40	2.5359	100.0	(1,0,2)
35.40	2.5355	100.0	(1,0,-2)
35.93	2.4996	8.3	(1,1,-1)
35.94	2.4991	8.2	(1,1,2)
35.94	2.4985	8.2	(0,1,-1)
35.96	2.4977	8.3	(0,1,2)
37.45	2.4012	47.1	(2,0,0)
39.33	2.2908	33.4	(2,1,0)
39.33	2.2908	33.9	(2,1,1)
39.38	2.2880	33.9	(1,-1,0)
39.39	2.2878	33.6	(1,-1,-1)
45.02	2.0136	32.4	(2,1,-1)
45.02	2.0135	32.4	(2,1,2)
45.06	2.0119	32.2	(1,-1,1)
45.08	2.0113	32.3	(1,-1,-2)
47.43	1.9167	15.0	(1,1,-2)
47.44	1.9163	15.1	(1,1,3)

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Energy Properties

Formation Energy/atom

-0.85188

eV/atom

Energy/atom

-5.46034

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.4961

eV/atom

Volume/atom

9.77

Å³

c/a Ratio

1.2181

Electronic Properties

Metallic

Non-metal

Band Gap

0.136

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

95.160

GPa

G_VRH

44.243

GPa

Young's Modulus E

114.919

GPa

Poisson Ratio ν

0.299

Pugh Ratio K/G

2.151

Vickers Hardness Est.

4.494

GPa

Ductility

Brittle

Anisotropy

3.633

Lame λ

65.665

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.6330

Homogeneous Poisson ν

0.2990

Debye Temperature

471.7

Sound Velocity

3,044.3

m/s

Homogeneity

0.2990

Related Tasks

Related computation task IDs (5)

aaaclluz aaadoeze aaadupnj aaaelced aaaepxcp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760432

Reference Citation

The crystal structure and related material properties of Cu2O3 were obtained from the Materials Project database (MP-ID: mp-760432, 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   5.09738354
_cell_length_b   3.40542352
_cell_length_c   6.20921075
_cell_angle_alpha   74.09941205
_cell_angle_beta   84.72016425
_cell_angle_gamma   70.41121972
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2O3
_chemical_formula_sum   'Cu4 O6'
_cell_volume   97.66062517
_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  0.26716950  0.31604011  0.09423814  1.0
  Cu  Cu1  1  0.76706355  0.16000984  0.40565348  1.0
  Cu  Cu2  1  0.23276091  0.33227302  0.59453078  1.0
  Cu  Cu3  1  0.73289910  0.67852637  0.90568041  1.0
  O  O4  1  0.00010614  0.16645612  0.99986755  1.0
  O  O5  1  0.53709697  0.52647889  0.16358046  1.0
  O  O6  1  0.03716325  0.43940799  0.33653668  1.0
  O  O7  1  0.50030923  0.91546073  0.50004544  1.0
  O  O8  1  0.96275922  0.81372731  0.66365066  1.0
  O  O9  1  0.46267114  0.22785262  0.83621640  1.0

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