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CdBiO3

Elasticity Data ELA

MP-ID: mp-755478 · Space group: R3 (#146)

Basic Information

Formula
CdBiO3
MP-ID
mp-755478
Elements
3
Sites
10
Density
8.4448
g/cm³
Volume
145.27
ų
Cell a
5.8296
Å
Cell b
5.8304
Å
Cell c
5.9722
Å
α Angle
60.78
°
β Angle
119.18
°
γ Angle
119.98
°
Space Group
R3
Point Group
3
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.98 4.9342 35.4 (0,0,1)
18.56 4.7804 9.8 (1,0,0)
18.57 4.7788 9.9 (0,1,0)
18.57 4.7779 9.9 (1,-1,-1)
21.29 4.1730 14.5 (0,1,1)
21.30 4.1709 14.5 (1,-1,0)
21.31 4.1696 14.4 (1,0,-1)
29.92 2.9861 97.3 (1,0,1)
29.94 2.9844 97.3 (1,-1,-2)
29.94 2.9841 97.2 (0,1,-1)
30.66 2.9159 100.0 (1,1,0)
30.67 2.9152 100.0 (1,-2,-1)
30.67 2.9148 100.0 (2,-1,-1)
35.75 2.5113 12.7 (1,1,1)
35.77 2.5103 2.3 (2,-1,0)
35.77 2.5102 2.3 (1,-2,-2)
35.78 2.5096 12.7 (1,-2,0)
35.78 2.5094 2.3 (1,1,-1)
35.79 2.5090 12.7 (2,-1,-2)
36.08 2.4895 1.8 (0,2,1)
36.09 2.4885 1.8 (2,0,-1)
36.10 2.4884 1.8 (2,-2,-1)
36.42 2.4671 12.6 (0,0,2)
37.63 2.3902 1.9 (2,0,0)
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Energy Properties

Formation Energy/atom
-1.43510
eV/atom
Energy/atom
-5.37388
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.4711
eV/atom
Volume/atom
14.53
ų
c/a Ratio
1.0245

Electronic Properties

Metallic
Non-metal
Band Gap
0.814
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
100.020
GPa
GVRH
28.386
GPa
Young's Modulus E
77.798
GPa
Poisson Ratio ν
0.370
Pugh Ratio K/G
3.524
Vickers Hardness Est.
0.244
GPa
Ductility
Brittle
Anisotropy
1.116
Lame λ
81.096
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 AU
1.1160
Homogeneous Poisson ν
0.3700
Debye Temperature
264.1
K
Sound Velocity
2,067.0
m/s
Homogeneity
0.3700

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-755478
Reference Citation

The crystal structure and related material properties of CdBiO3 were obtained from the Materials Project database (MP-ID: mp-755478, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_CdBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82956195
_cell_length_b   5.83042303
_cell_length_c   5.97222702
_cell_angle_alpha   60.77515692
_cell_angle_beta   119.17519248
_cell_angle_gamma   119.97930802
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdBiO3
_chemical_formula_sum   'Cd2 Bi2 O6'
_cell_volume   145.26917585
_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
  Cd  Cd0  1  0.63746289  0.36235626  0.91275783  1.0
  Cd  Cd1  1  0.36708135  0.63288539  0.10124387  1.0
  Bi  Bi2  1  0.86141947  0.13839973  0.58469133  1.0
  Bi  Bi3  1  0.14971077  0.85024579  0.44918714  1.0
  O  O4  1  0.95544388  0.73525489  0.73241716  1.0
  O  O5  1  0.51170123  0.04462610  0.73193370  1.0
  O  O6  1  0.26461001  0.48790443  0.73190127  1.0
  O  O7  1  0.78614956  0.56821646  0.25181657  1.0
  O  O8  1  0.43264396  0.96615227  0.25232106  1.0
  O  O9  1  0.03377588  0.21395866  0.25172808  1.0
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