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LaBiO3

Elasticity Data ELA

MP-ID: mp-768310 · Space group: R3c (#161)

Basic Information

Formula
LaBiO3
MP-ID
mp-768310
Elements
3
Sites
10
Density
7.5370
g/cm³
Volume
174.44
ų
Cell a
6.2718
Å
Cell b
6.2718
Å
Cell c
6.2718
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
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
20.02 4.4348 23.4 (1,1,0)
28.46 3.1359 92.6 (2,1,1)
28.46 3.1358 100.0 (1,0,-1)
33.51 2.6743 1.9 (2,1,0)
35.05 2.5605 3.8 (2,2,2)
35.05 2.5604 2.7 (2,0,0)
35.05 2.5604 1.3 (0,0,2)
40.69 2.2174 42.0 (2,2,0)
45.75 1.9833 16.2 (3,2,1)
45.75 1.9833 8.1 (2,1,3)
45.75 1.9833 4.2 (2,1,-1)
50.40 1.8106 14.3 (3,3,2)
50.40 1.8105 29.7 (3,1,0)
50.40 1.8105 14.8 (1,0,3)
50.40 1.8105 28.0 (2,-1,-1)
58.90 1.5680 5.2 (4,2,2)
58.90 1.5680 2.6 (2,2,4)
58.90 1.5679 14.0 (2,0,-2)
62.86 1.4783 5.9 (4,3,3)
62.86 1.4783 2.9 (3,3,4)
62.87 1.4783 5.1 (4,1,1)
62.87 1.4783 1.0 (1,1,4)
62.87 1.4782 1.6 (3,0,-1)
66.69 1.4024 7.5 (4,3,1)
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Energy Properties

Formation Energy/atom
-2.73383
eV/atom
Energy/atom
-7.46782
eV/atom
Energy above Hull
0.0352
eV/atom
Uncorrected Energy
-7.0556
eV/atom
Volume/atom
17.44
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
3.070
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
57.541
GPa
GVRH
15.033
GPa
Young's Modulus E
41.486
GPa
Poisson Ratio ν
0.380
Pugh Ratio K/G
3.828
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
4.044
Lame λ
47.519
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
4.0440
Homogeneous Poisson ν
0.3800
Debye Temperature
191.0
K
Sound Velocity
1,594.3
m/s
Homogeneity
0.3800

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-768310
Reference Citation

The crystal structure and related material properties of LaBiO3 were obtained from the Materials Project database (MP-ID: mp-768310, 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_LaBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27184036
_cell_length_b   6.27184036
_cell_length_c   6.27183942
_cell_angle_alpha   59.99759032
_cell_angle_beta   59.99759032
_cell_angle_gamma   59.99759113
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBiO3
_chemical_formula_sum   'La2 Bi2 O6'
_cell_volume   174.44004834
_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
  La  La0  1  0.71972600  0.71972600  0.71972600  1.0
  La  La1  1  0.21972600  0.21972600  0.21972600  1.0
  Bi  Bi2  1  0.99947800  0.99947800  0.99947800  1.0
  Bi  Bi3  1  0.49947800  0.49947800  0.49947800  1.0
  O  O4  1  0.82738900  0.09622900  0.37545700  1.0
  O  O5  1  0.59622900  0.32738900  0.87545700  1.0
  O  O6  1  0.87545700  0.59622900  0.32738900  1.0
  O  O7  1  0.09622900  0.37545700  0.82738900  1.0
  O  O8  1  0.37545700  0.82738900  0.09622900  1.0
  O  O9  1  0.32738900  0.87545700  0.59622900  1.0
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