BaSiO3
弹性数据 ELAMP-ID: mp-1016821 · Space group: Pm-3m (#221)
Basic Information
Formula
BaSiO3
MP-ID
mp-1016821
Elements
3
Sites
5
Density
6.2735
g/cm³
Volume
56.49
ų
Cell a
3.8369
Å
Cell b
3.8369
Å
Cell c
3.8369
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.18 | 3.8369 | 41.5 | (1,0,0) |
| 33.02 | 2.7131 | 100.0 | (1,1,0) |
| 40.73 | 2.2153 | 41.2 | (1,1,1) |
| 47.39 | 1.9185 | 36.5 | (2,0,0) |
| 53.39 | 1.7159 | 19.5 | (2,1,0) |
| 58.96 | 1.5664 | 38.7 | (2,1,1) |
| 69.26 | 1.3566 | 21.8 | (2,2,0) |
| 74.14 | 1.2790 | 9.9 | (3,0,0) |
| 78.89 | 1.2134 | 17.5 | (3,1,0) |
| 83.58 | 1.1569 | 13.0 | (3,1,1) |
| 88.22 | 1.1076 | 7.6 | (2,2,2) |
Energy Properties
Formation Energy/atom
-2.84274
eV/atom
Energy/atom
-7.28038
eV/atom
Energy above Hull
0.5613
eV/atom
Uncorrected Energy
-6.8682
eV/atom
Volume/atom
11.30
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
0.947
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
175.849
GPa
GVRH
121.468
GPa
Young's Modulus E
296.203
GPa
Poisson Ratio ν
0.219
Pugh Ratio K/G
1.448
Vickers Hardness Est.
18.500
GPa
Ductility
Ductile
Anisotropy
2.360
Lame λ
94.870
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.200
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.3600
Homogeneous Poisson ν
0.2190
Debye Temperature
1,269.4
K
Sound Velocity
4,868.0
m/s
Homogeneity
0.2190
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016821
Reference Citation
The crystal structure and related material properties of BaSiO3 were obtained from the Materials Project database (MP-ID: mp-1016821, 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
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Raw CIF Data
# generated using pymatgen
data_BaSiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83693700
_cell_length_b 3.83693700
_cell_length_c 3.83693700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSiO3
_chemical_formula_sum 'Ba1 Si1 O3'
_cell_volume 56.48771473
_cell_formula_units_Z 1
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
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Si Si1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
