Navigation

HEAS Data Platform · Materials Science Database

TiO

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-754333 · Space group: P6_3/mmc (#194)

Basic Information

Formula
TiO
MP-ID
mp-754333
Elements
2
Sites
4
Density
5.4098
g/cm³
Volume
39.21
ų
Cell a
2.8516
Å
Cell b
2.8516
Å
Cell c
5.5675
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 10)
2θd (Å)Ihkl
32.15 2.7838 17.4 (0,0,0,2)
36.38 2.4696 2.0 (1,0,-1,0)
39.94 2.2575 100.0 (1,0,-1,1)
49.33 1.8474 46.2 (1,0,-1,2)
62.61 1.4836 23.2 (1,0,-1,3)
65.46 1.4258 22.2 (2,-1,-1,0)
67.27 1.3919 6.7 (0,0,0,4)
74.82 1.2690 9.1 (2,-1,-1,2)
79.51 1.2055 10.9 (2,0,-2,1)
86.16 1.1287 6.8 (2,0,-2,2)
Get direct link

Energy Properties

Formation Energy/atom
-2.77563
eV/atom
Energy/atom
-9.19735
eV/atom
Energy above Hull
0.1323
eV/atom
Uncorrected Energy
-8.8539
eV/atom
Volume/atom
9.80
ų
c/a Ratio
1.9524

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0143
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000360
μB/ų

Elastic Properties

KVRH
231.655
GPa
GVRH
156.899
GPa
Young's Modulus E
384.003
GPa
Poisson Ratio ν
0.224
Pugh Ratio K/G
1.476
Vickers Hardness Est.
21.405
GPa
Ductility
Ductile
Anisotropy
0.006
Lame λ
127.056
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.621
Family
Ti-based Alloy
Matrix Element
Ti · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0060
Homogeneous Poisson ν
0.2240
Debye Temperature
912.6
K
Sound Velocity
5,960.9
m/s
Homogeneity
0.2240

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-754333
Reference Citation

The crystal structure and related material properties of TiO were obtained from the Materials Project database (MP-ID: mp-754333, database version v2026.09.28).

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_TiO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85160803
_cell_length_b   2.85160803
_cell_length_c   5.56750300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000061
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiO
_chemical_formula_sum   'Ti2 O2'
_cell_volume   39.20764395
_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
  Ti  Ti0  1  0.66666700  0.33333300  0.75000000  1.0
  Ti  Ti1  1  0.33333300  0.66666700  0.25000000  1.0
  O  O2  1  0.00000000  0.00000000  0.50000000  1.0
  O  O3  1  0.00000000  0.00000000  0.00000000  1.0
Get direct link