TiO

Traditional Materials TRA

MP-ID: mp-673667 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

TiO

MP-ID

mp-673667

Elements

Sites

Density

4.9420

g/cm³

Volume

450.65

Å³

Cell a

4.2803

Cell b

5.8293

Cell c

18.0621

α Angle

89.53

β Angle

89.86

γ Angle

89.75

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
4.89	18.0614	26.6	(0,0,1)
9.79	9.0307	10.2	(0,0,2)
15.20	5.8290	1.1	(0,1,0)
15.94	5.5606	9.0	(0,1,1)
16.02	5.5341	20.8	(0,1,-1)
19.66	4.5154	19.5	(0,0,4)
21.13	4.2050	10.6	(0,1,3)
21.30	4.1708	4.2	(0,1,-3)
21.35	4.1627	5.7	(1,0,-1)
22.97	3.8714	5.3	(1,0,2)
24.84	3.5839	1.5	(0,1,4)
25.56	3.4845	1.4	(1,0,-3)
25.77	3.4571	1.4	(1,1,0)
26.21	3.3998	3.4	(1,1,1)
26.34	3.3839	3.1	(1,-1,-1)
27.70	3.2202	1.2	(1,-1,-2)
27.76	3.2140	1.4	(1,-1,2)
28.97	3.0818	1.7	(0,1,5)
29.19	3.0593	8.3	(0,1,-5)
29.89	2.9893	2.6	(1,1,-3)
29.93	2.9850	2.8	(1,-1,3)
32.20	2.7803	3.9	(0,2,2)
32.35	2.7670	6.5	(0,2,-2)
32.39	2.7639	1.1	(1,0,5)

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Energy Properties

Formation Energy/atom

-2.71186

eV/atom

Energy/atom

-9.13359

eV/atom

Energy above Hull

0.1961

eV/atom

Uncorrected Energy

-8.7901

eV/atom

Volume/atom

10.73

Å³

c/a Ratio

4.2198

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0725

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000160

μB/Å³

Elastic Properties

Elastic data not available

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

Score

0.578

Family

Ti-based Alloy

Matrix Element

Ti · 0.500

Related Tasks

Related computation task IDs (1)

aaaczcyp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-673667

Reference Citation

The crystal structure and related material properties of TiO were obtained from the Materials Project database (MP-ID: mp-673667, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_TiO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28032000
_cell_length_b   5.82926359
_cell_length_c   18.06209358
_cell_angle_alpha   89.53085781
_cell_angle_beta   89.86035204
_cell_angle_gamma   89.75203344
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiO
_chemical_formula_sum   'Ti21 O21'
_cell_volume   450.64871986
_cell_formula_units_Z   21
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  0.96816300  0.26176400  0.75559600  1.0
  Ti  Ti1  1  0.50000000  0.00000000  0.50000000  1.0
  Ti  Ti2  1  0.50000000  0.50000000  0.50000000  1.0
  Ti  Ti3  1  0.53087800  0.49698600  0.66733800  1.0
  Ti  Ti4  1  0.52684200  0.98912300  0.66877800  1.0
  Ti  Ti5  1  0.03183700  0.73823600  0.24440400  1.0
  Ti  Ti6  1  0.05204800  0.24866500  0.40822900  1.0
  Ti  Ti7  1  0.05880700  0.75243700  0.41317900  1.0
  Ti  Ti8  1  0.94119300  0.24756300  0.58682100  1.0
  Ti  Ti9  1  0.94795200  0.75133500  0.59177100  1.0
  Ti  Ti10  1  0.50000000  0.50000000  0.00000000  1.0
  Ti  Ti11  1  0.47309300  0.98479300  0.16103200  1.0
  Ti  Ti12  1  0.47292500  0.49863300  0.17007000  1.0
  Ti  Ti13  1  0.47315800  0.01087700  0.33122200  1.0
  Ti  Ti14  1  0.46912200  0.50301400  0.33266200  1.0
  Ti  Ti15  1  0.00480700  0.75415700  0.91919200  1.0
  Ti  Ti16  1  0.00733800  0.25280800  0.92404900  1.0
  Ti  Ti17  1  0.99266200  0.74719200  0.07595100  1.0
  Ti  Ti18  1  0.99519300  0.24584300  0.08080800  1.0
  Ti  Ti19  1  0.52707500  0.50136700  0.82993000  1.0
  Ti  Ti20  1  0.52690700  0.01520700  0.83896800  1.0
  O  O21  1  0.44381100  0.74770700  0.58562200  1.0
  O  O22  1  0.43124300  0.24573200  0.58359500  1.0
  O  O23  1  0.47277600  0.24130700  0.74915800  1.0
  O  O24  1  0.97547400  0.50703400  0.33045800  1.0
  O  O25  1  0.98021500  0.99493600  0.32728300  1.0
  O  O26  1  0.00000000  0.00000000  0.50000000  1.0
  O  O27  1  0.00000000  0.50000000  0.50000000  1.0
  O  O28  1  0.01978500  0.00506400  0.67271700  1.0
  O  O29  1  0.02452600  0.49296600  0.66954200  1.0
  O  O30  1  0.49172900  0.25087600  0.08431800  1.0
  O  O31  1  0.49287900  0.74390100  0.07852000  1.0
  O  O32  1  0.52722400  0.75869300  0.25084200  1.0
  O  O33  1  0.56875700  0.75426800  0.41640500  1.0
  O  O34  1  0.55618900  0.25229300  0.41437800  1.0
  O  O35  1  0.02487300  0.00998100  0.83769100  1.0
  O  O36  1  0.02373000  0.50553500  0.83719600  1.0
  O  O37  1  0.00000000  0.00000000  0.00000000  1.0
  O  O38  1  0.97627000  0.49446500  0.16280400  1.0
  O  O39  1  0.97512700  0.99001900  0.16230900  1.0
  O  O40  1  0.50712100  0.25609900  0.92148000  1.0
  O  O41  1  0.50827100  0.74912400  0.91568200  1.0

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