TiO2

Elasticity Data ELA

MP-ID: mp-9173 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

TiO2

MP-ID

mp-9173

Elements

Sites

Density

3.8736

g/cm³

Volume

136.95

Å³

Cell a

2.9662

Cell b

4.8806

Cell c

9.4596

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.76	4.7298	3.2	(0,0,2)
20.48	4.3373	100.0	(0,1,1)
26.24	3.3965	25.0	(0,1,2)
33.84	2.6485	29.0	(0,1,3)
35.41	2.5348	5.8	(1,1,0)
35.73	2.5130	26.9	(1,0,2)
36.71	2.4484	15.4	(1,1,1)
36.83	2.4403	1.5	(0,2,0)
38.05	2.3649	2.7	(0,0,4)
38.08	2.3629	2.9	(0,2,1)
40.37	2.2342	23.4	(1,1,2)
41.65	2.1687	2.7	(0,2,2)
42.48	2.1282	1.0	(0,1,4)
45.94	1.9756	16.3	(1,1,3)
47.09	1.9299	12.2	(0,2,3)
49.28	1.8491	2.2	(1,0,4)
49.31	1.8482	4.5	(1,2,1)
52.25	1.7507	13.7	(1,2,2)
52.95	1.7292	4.6	(1,1,4)
53.99	1.6983	8.3	(0,2,4)
56.92	1.6176	16.0	(1,2,3)
60.15	1.5384	6.1	(0,3,2)
61.12	1.5162	17.4	(1,1,5)
62.07	1.4952	5.2	(0,2,5)

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Energy Properties

Formation Energy/atom

-3.45056

eV/atom

Energy/atom

-9.38103

eV/atom

Energy above Hull

0.0575

eV/atom

Uncorrected Energy

-11.5509

eV/atom

Volume/atom

11.41

Å³

c/a Ratio

3.1891

Electronic Properties

Metallic

Non-metal

Band Gap

2.480

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

100.826

GPa

G_VRH

53.487

GPa

Young's Modulus E

136.350

GPa

Poisson Ratio ν

0.275

Pugh Ratio K/G

1.885

Vickers Hardness Est.

6.771

GPa

Ductility

Brittle

Anisotropy

1.867

Lame λ

65.168

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 A^U

1.8670

Homogeneous Poisson ν

0.2750

Debye Temperature

648.7

Sound Velocity

4,137.5

m/s

Homogeneity

0.2750

Related Tasks

Related computation task IDs (5)

aaabndzy aaaeknvm aaaeuawo aaaezqkl aaafxdpp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9173

Reference Citation

The crystal structure and related material properties of TiO2 were obtained from the Materials Project database (MP-ID: mp-9173, 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   2.96623767
_cell_length_b   4.88060049
_cell_length_c   9.45962772
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiO2
_chemical_formula_sum   'Ti4 O8'
_cell_volume   136.94722940
_cell_formula_units_Z   4
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  0.25000000  0.57140664  0.63679105  1.0
  Ti  Ti1  1  0.75000000  0.42859336  0.36320895  1.0
  Ti  Ti2  1  0.75000000  0.07140664  0.86320895  1.0
  Ti  Ti3  1  0.25000000  0.92859336  0.13679105  1.0
  O  O4  1  0.25000000  0.29436994  0.47104498  1.0
  O  O5  1  0.75000000  0.70563006  0.52895502  1.0
  O  O6  1  0.75000000  0.79436994  0.02895502  1.0
  O  O7  1  0.25000000  0.20563006  0.97104498  1.0
  O  O8  1  0.25000000  0.63662486  0.26775868  1.0
  O  O9  1  0.75000000  0.36337514  0.73224132  1.0
  O  O10  1  0.75000000  0.13662486  0.23224132  1.0
  O  O11  1  0.25000000  0.86337514  0.76775868  1.0

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