TiSnO3
Elasticity Data ELAMP-ID: mp-1018639 · Space group: Pm-3m (#221)
Basic Information
Formula
TiSnO3
MP-ID
mp-1018639
Elements
3
Sites
5
Density
5.7783
g/cm³
Volume
61.66
ų
Cell a
3.9507
Å
Cell b
3.9507
Å
Cell c
3.9507
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 12)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.51 | 3.9507 | 14.8 | (1,0,0) |
| 32.04 | 2.7936 | 100.0 | (1,1,0) |
| 39.51 | 2.2810 | 24.9 | (1,1,1) |
| 45.94 | 1.9754 | 36.4 | (2,0,0) |
| 51.74 | 1.7668 | 9.2 | (2,1,0) |
| 57.11 | 1.6129 | 39.8 | (2,1,1) |
| 67.00 | 1.3968 | 21.8 | (2,2,0) |
| 71.66 | 1.3169 | 5.4 | (2,2,1) |
| 76.20 | 1.2493 | 17.7 | (3,1,0) |
| 80.66 | 1.1912 | 8.8 | (3,1,1) |
| 85.06 | 1.1405 | 7.5 | (2,2,2) |
| 89.43 | 1.0957 | 3.0 | (3,2,0) |
Energy Properties
Formation Energy/atom
-2.59659
eV/atom
Energy/atom
-7.94638
eV/atom
Energy above Hull
0.1601
eV/atom
Uncorrected Energy
-7.5342
eV/atom
Volume/atom
12.33
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
1.045
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
175.285
GPa
GVRH
85.640
GPa
Young's Modulus E
220.938
GPa
Poisson Ratio ν
0.290
Pugh Ratio K/G
2.047
Vickers Hardness Est.
8.687
GPa
Ductility
Brittle
Anisotropy
0.001
Lame λ
118.192
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
0.0010
Homogeneous Poisson ν
0.2900
Debye Temperature
602.0
K
Sound Velocity
4,294.7
m/s
Homogeneity
0.2900
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018639
Reference Citation
The crystal structure and related material properties of TiSnO3 were obtained from the Materials Project database (MP-ID: mp-1018639, 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_TiSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95073100
_cell_length_b 3.95073100
_cell_length_c 3.95073100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSnO3
_chemical_formula_sum 'Ti1 Sn1 O3'
_cell_volume 61.66409762
_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
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.00000000 0.50000000 0.50000000 1.0
O O3 1 0.50000000 0.50000000 0.00000000 1.0
O O4 1 0.50000000 0.00000000 0.50000000 1.0
