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GaBiO3

Elasticity Data ELA

MP-ID: mp-755568 · Space group: R3c (#161)

Basic Information

Formula
GaBiO3
MP-ID
mp-755568
Elements
3
Sites
10
Density
8.6766
g/cm³
Volume
125.05
ų
Cell a
5.6416
Å
Cell b
5.6416
Å
Cell c
5.6416
Å
α Angle
59.34
°
β Angle
59.34
°
γ Angle
59.34
°
Space Group
R3c
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
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
22.40 3.9688 58.6 (1,1,0)
31.72 2.8205 100.0 (2,1,1)
32.05 2.7925 66.2 (1,0,-1)
32.05 2.7925 33.1 (1,-1,0)
37.62 2.3911 1.3 (2,1,0)
38.91 2.3146 7.7 (2,2,2)
39.46 2.2838 7.9 (0,0,2)
39.46 2.2838 15.8 (2,0,0)
45.72 1.9844 47.3 (2,2,0)
51.27 1.7821 17.9 (3,2,1)
51.27 1.7821 9.0 (3,1,2)
51.71 1.7679 9.1 (2,1,-1)
51.71 1.7679 4.6 (2,-1,1)
56.31 1.6339 18.1 (3,3,2)
56.93 1.6176 28.2 (3,1,0)
56.93 1.6176 14.1 (3,0,1)
57.13 1.6122 7.9 (1,1,-2)
57.13 1.6122 15.7 (2,-1,-1)
66.28 1.4103 9.9 (4,2,2)
67.03 1.3962 10.3 (2,0,-2)
67.03 1.3962 5.1 (2,-2,0)
70.55 1.3348 8.4 (4,3,3)
71.29 1.3229 3.2 (3,3,0)
71.29 1.3229 6.3 (4,1,1)
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Energy Properties

Formation Energy/atom
-1.91439
eV/atom
Energy/atom
-6.26679
eV/atom
Energy above Hull
0.0511
eV/atom
Uncorrected Energy
-5.8546
eV/atom
Volume/atom
12.50
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
3.026
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
103.348
GPa
GVRH
36.043
GPa
Young's Modulus E
96.868
GPa
Poisson Ratio ν
0.344
Pugh Ratio K/G
2.867
Vickers Hardness Est.
1.748
GPa
Ductility
Brittle
Anisotropy
5.210
Lame λ
79.319
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
5.2100
Homogeneous Poisson ν
0.3440
Debye Temperature
309.6
K
Sound Velocity
2,289.6
m/s
Homogeneity
0.3440

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-755568
Reference Citation

The crystal structure and related material properties of GaBiO3 were obtained from the Materials Project database (MP-ID: mp-755568, 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_GaBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64157234
_cell_length_b   5.64157234
_cell_length_c   5.64157261
_cell_angle_alpha   59.33723539
_cell_angle_beta   59.33723539
_cell_angle_gamma   59.33722595
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaBiO3
_chemical_formula_sum   'Ga2 Bi2 O6'
_cell_volume   125.04979165
_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
  Ga  Ga0  1  0.48905600  0.48905600  0.48905600  1.0
  Ga  Ga1  1  0.98905600  0.98905600  0.98905600  1.0
  Bi  Bi2  1  0.21356900  0.21356900  0.21356900  1.0
  Bi  Bi3  1  0.71356900  0.71356900  0.71356900  1.0
  O  O4  1  0.27389100  0.81761400  0.67876700  1.0
  O  O5  1  0.81761400  0.67876700  0.27389100  1.0
  O  O6  1  0.67876700  0.27389100  0.81761400  1.0
  O  O7  1  0.31761400  0.77389100  0.17876700  1.0
  O  O8  1  0.17876700  0.31761400  0.77389100  1.0
  O  O9  1  0.77389100  0.17876700  0.31761400  1.0
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