TiO2
Elasticity Data ELAMP-ID: mp-1008677 · Space group: Fm-3m (#225)
Basic Information
Formula
TiO2
MP-ID
mp-1008677
Elements
2
Sites
3
Density
4.6788
g/cm³
Volume
28.34
ų
Cell a
3.4224
Å
Cell b
3.4224
Å
Cell c
3.4224
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 7)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 32.03 | 2.7944 | 100.0 | (1,1,1) |
| 37.15 | 2.4200 | 4.5 | (1,1,0) |
| 53.55 | 1.7112 | 80.9 | (2,1,1) |
| 63.78 | 1.4593 | 34.1 | (2,2,1) |
| 66.98 | 1.3972 | 1.7 | (2,2,2) |
| 79.16 | 1.2100 | 10.3 | (2,2,0) |
| 87.94 | 1.1104 | 13.1 | (3,2,2) |
Energy Properties
Formation Energy/atom
-3.19973
eV/atom
Energy/atom
-9.13020
eV/atom
Energy above Hull
0.3083
eV/atom
Uncorrected Energy
-8.6722
eV/atom
Volume/atom
9.45
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
1.055
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
246.526
GPa
GVRH
83.386
GPa
Young's Modulus E
224.811
GPa
Poisson Ratio ν
0.348
Pugh Ratio K/G
2.956
Vickers Hardness Est.
4.483
GPa
Ductility
Brittle
Anisotropy
7.849
Lame λ
190.935
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
7.8490
Homogeneous Poisson ν
0.3480
Debye Temperature
792.4
K
Sound Velocity
4,745.2
m/s
Homogeneity
0.3480
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008677
Reference Citation
The crystal structure and related material properties of TiO2 were obtained from the Materials Project database (MP-ID: mp-1008677, 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_TiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42239682
_cell_length_b 3.42239682
_cell_length_c 3.42239682
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiO2
_chemical_formula_sum 'Ti1 O2'
_cell_volume 28.34497600
_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 0.00000000 0.00000000 0.00000000 1.0
O O1 1 0.75000000 0.75000000 0.75000000 1.0
O O2 1 0.25000000 0.25000000 0.25000000 1.0
