CuBiO2

Elasticity Data ELA

MP-ID: mp-997054 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

CuBiO2

MP-ID

mp-997054

Elements

Sites

Density

7.8760

g/cm³

Volume

128.41

Å³

Cell a

3.5724

Cell b

6.0675

Cell c

6.6327

α Angle

116.73

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

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
14.95	5.9241	2.3	(0,0,1)
16.36	5.4193	57.5	(0,1,0)
16.47	5.3817	1.9	(0,1,-1)
26.83	3.3230	20.3	(0,1,1)
27.04	3.2970	28.1	(0,1,-2)
29.19	3.0592	24.9	(1,0,1)
29.44	3.0337	30.3	(0,2,-1)
29.96	2.9827	18.3	(1,1,0)
30.02	2.9764	100.0	(1,1,-1)
30.17	2.9621	44.7	(0,0,2)
33.06	2.7097	17.1	(0,2,0)
33.30	2.6909	13.1	(0,2,-2)
36.94	2.4331	39.0	(1,1,1)
37.11	2.4229	17.7	(1,1,-2)
38.95	2.3124	10.6	(1,2,-1)
39.52	2.2802	10.1	(1,0,2)
40.76	2.2137	7.0	(0,1,2)
41.01	2.2009	1.6	(0,1,-3)
41.84	2.1589	15.8	(1,2,0)
42.04	2.1493	6.5	(1,2,-2)
42.47	2.1285	9.5	(0,2,1)
42.85	2.1103	8.7	(0,2,-3)
45.43	1.9965	4.0	(0,3,-1)
45.57	1.9908	1.4	(0,3,-2)

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Energy Properties

Formation Energy/atom

-1.26024

eV/atom

Energy/atom

-5.73153

eV/atom

Energy above Hull

0.0098

eV/atom

Uncorrected Energy

-21.3215

eV/atom

Volume/atom

16.05

Å³

c/a Ratio

1.8567

Electronic Properties

Metallic

Non-metal

Band Gap

0.838

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

45.335

GPa

G_VRH

19.290

GPa

Young's Modulus E

50.682

GPa

Poisson Ratio ν

0.314

Pugh Ratio K/G

2.350

Vickers Hardness Est.

1.157

GPa

Ductility

Brittle

Anisotropy

2.192

Lame λ

32.475

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.1920

Homogeneous Poisson ν

0.3140

Debye Temperature

214.4

Sound Velocity

1,751.1

m/s

Homogeneity

0.3140

Related Tasks

Related computation task IDs (5)

aaadogiv aaadvrbx aaaekpqt aaaepftf aaafbavu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-997054

Reference Citation

The crystal structure and related material properties of CuBiO2 were obtained from the Materials Project database (MP-ID: mp-997054, 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_CuBiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57240907
_cell_length_b   6.06753646
_cell_length_c   6.63270885
_cell_angle_alpha   116.72603823
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBiO2
_chemical_formula_sum   'Cu2 Bi2 O4'
_cell_volume   128.40952222
_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  0.25000000  0.97097362  0.33793984  1.0
  Cu  Cu1  1  0.75000000  0.02902638  0.66206016  1.0
  Bi  Bi2  1  0.25000000  0.57794016  0.76871203  1.0
  Bi  Bi3  1  0.75000000  0.42205984  0.23128797  1.0
  O  O4  1  0.25000000  0.63355770  0.19770033  1.0
  O  O5  1  0.75000000  0.69967230  0.58257864  1.0
  O  O6  1  0.25000000  0.30032770  0.41742136  1.0
  O  O7  1  0.75000000  0.36644230  0.80229967  1.0

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