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NaBiO3

Elasticity Data ELA

MP-ID: mp-23054 · Space group: R-3 (#148)

Basic Information

Formula
NaBiO3
MP-ID
mp-23054
Elements
3
Sites
10
Density
6.4837
g/cm³
Volume
143.41
ų
Cell a
6.1886
Å
Cell b
6.1886
Å
Cell c
6.1886
Å
α Angle
53.83
°
β Angle
53.83
°
γ Angle
53.83
°
Space Group
R-3
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
16.80 5.2760 100.0 (1,1,1)
19.13 4.6387 67.4 (1,0,0)
21.48 4.1363 13.4 (0,1,1)
21.48 4.1363 26.9 (1,1,0)
29.12 3.0665 40.8 (2,1,1)
29.12 3.0665 20.4 (1,1,2)
31.95 2.8011 26.2 (1,-1,0)
31.95 2.8011 52.4 (1,0,-1)
33.81 2.6512 3.6 (2,2,1)
33.98 2.6380 12.5 (2,2,2)
36.31 2.4741 20.5 (0,2,1)
36.31 2.4741 66.5 (2,1,0)
37.51 2.3979 2.9 (1,-1,-1)
37.51 2.3979 5.8 (1,1,-1)
38.83 2.3193 3.7 (2,0,0)
38.83 2.3193 1.9 (0,0,2)
43.77 2.0682 8.1 (0,2,2)
43.77 2.0682 16.2 (2,2,0)
44.19 2.0495 15.2 (3,2,2)
47.20 1.9255 1.5 (3,1,1)
47.34 1.9204 20.9 (1,3,2)
47.34 1.9204 41.7 (3,2,1)
50.08 1.8216 6.0 (2,0,-1)
50.08 1.8216 5.1 (1,0,-2)
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Energy Properties

Formation Energy/atom
-1.58026
eV/atom
Energy/atom
-5.59539
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.2897
eV/atom
Volume/atom
14.34
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
1.105
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
57.489
GPa
GVRH
23.569
GPa
Young's Modulus E
62.206
GPa
Poisson Ratio ν
0.320
Pugh Ratio K/G
2.439
Vickers Hardness Est.
1.475
GPa
Ductility
Brittle
Anisotropy
2.179
Lame λ
41.776
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
2.1790
Homogeneous Poisson ν
0.3200
Debye Temperature
278.5
K
Sound Velocity
2,135.0
m/s
Homogeneity
0.3200

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-23054
Reference Citation

The crystal structure and related material properties of NaBiO3 were obtained from the Materials Project database (MP-ID: mp-23054, 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_NaBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18854763
_cell_length_b   6.18854790
_cell_length_c   6.18854747
_cell_angle_alpha   53.82550302
_cell_angle_beta   53.82551180
_cell_angle_gamma   53.82551821
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBiO3
_chemical_formula_sum   'Na2 Bi2 O6'
_cell_volume   143.40569728
_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
  Na  Na0  1  0.13859933  0.13859933  0.13859933  1.0
  Na  Na1  1  0.86140067  0.86140067  0.86140067  1.0
  Bi  Bi2  1  0.34348896  0.34348896  0.34348896  1.0
  Bi  Bi3  1  0.65651104  0.65651104  0.65651104  1.0
  O  O4  1  0.05774370  0.70720160  0.46146890  1.0
  O  O5  1  0.70720160  0.46146890  0.05774370  1.0
  O  O6  1  0.46146890  0.05774370  0.70720160  1.0
  O  O7  1  0.94225630  0.29279840  0.53853110  1.0
  O  O8  1  0.53853110  0.94225630  0.29279840  1.0
  O  O9  1  0.29279840  0.53853110  0.94225630  1.0
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