CuBiO2
弹性数据 ELAMP-ID: mp-997055 · Space group: Immm (#71)
Basic Information
Formula
CuBiO2
MP-ID
mp-997055
Elements
3
Sites
8
Density
7.4133
g/cm³
Volume
136.42
ų
Cell a
6.7437
Å
Cell b
6.7437
Å
Cell c
6.7437
Å
α Angle
145.78
°
β Angle
126.82
°
γ Angle
64.78
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.56 | 5.6947 | 42.4 | (1,1,-1) |
| 16.62 | 5.3341 | 21.2 | (0,1,-1) |
| 23.74 | 3.7473 | 1.4 | (1,0,-1) |
| 26.89 | 3.3160 | 100.0 | (1,-1,0) |
| 27.76 | 3.2138 | 68.9 | (1,2,-2) |
| 29.59 | 3.0186 | 9.2 | (1,-1,1) |
| 31.21 | 2.8656 | 65.3 | (2,0,-1) |
| 31.42 | 2.8474 | 6.3 | (2,2,-2) |
| 32.64 | 2.7432 | 58.0 | (2,1,-2) |
| 33.60 | 2.6670 | 54.7 | (0,2,-2) |
| 38.29 | 2.3507 | 38.9 | (2,-1,0) |
| 41.82 | 2.1602 | 4.4 | (3,1,-2) |
| 42.41 | 2.1312 | 24.4 | (2,3,-3) |
| 44.64 | 2.0301 | 22.3 | (3,0,-1) |
| 45.73 | 1.9841 | 24.2 | (1,-1,-1) |
| 45.79 | 1.9817 | 5.1 | (1,-2,2) |
| 45.94 | 1.9755 | 8.5 | (3,2,-3) |
| 47.92 | 1.8982 | 7.9 | (3,3,-3) |
| 48.59 | 1.8736 | 5.0 | (2,0,-2) |
| 48.98 | 1.8596 | 2.9 | (2,-1,-1) |
| 50.88 | 1.7948 | 12.1 | (2,-2,1) |
| 51.39 | 1.7780 | 7.5 | (0,3,-3) |
| 53.53 | 1.7118 | 24.9 | (1,-3,2) |
| 54.34 | 1.6883 | 22.2 | (3,0,-2) |
Energy Properties
Formation Energy/atom
-1.22938
eV/atom
Energy/atom
-5.70067
eV/atom
Energy above Hull
0.0406
eV/atom
Uncorrected Energy
-5.3572
eV/atom
Volume/atom
17.05
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
0.627
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
73.064
GPa
GVRH
21.790
GPa
Young's Modulus E
59.459
GPa
Poisson Ratio ν
0.364
Pugh Ratio K/G
3.353
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
2.796
Lame λ
58.537
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.7960
Homogeneous Poisson ν
0.3640
Debye Temperature
231.7
K
Sound Velocity
1,931.3
m/s
Homogeneity
0.3640
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-997055
Reference Citation
The crystal structure and related material properties of CuBiO2 were obtained from the Materials Project database (MP-ID: mp-997055, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_CuBiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74372822
_cell_length_b 6.74372822
_cell_length_c 6.74372822
_cell_angle_alpha 145.77921736
_cell_angle_beta 126.81929937
_cell_angle_gamma 64.77526205
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBiO2
_chemical_formula_sum 'Cu2 Bi2 O4'
_cell_volume 136.42437204
_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 0.27625400 0.00000000 0.27625400 1.0
Cu Cu1 1 0.72374600 0.00000000 0.72374600 1.0
Bi Bi2 1 0.19633200 0.69633200 0.50000000 1.0
Bi Bi3 1 0.80366800 0.30366800 0.50000000 1.0
O O4 1 0.08587900 0.83990500 0.24597400 1.0
O O5 1 0.59393200 0.83990500 0.75402600 1.0
O O6 1 0.40606800 0.16009500 0.24597400 1.0
O O7 1 0.91412100 0.16009500 0.75402600 1.0
