Ti3O2

Traditional Materials TRA

MP-ID: mp-978968 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

Ti3O2

MP-ID

mp-978968

Elements

Sites

Density

5.2216

g/cm³

Volume

111.69

Å³

Cell a

5.1018

Cell b

5.1025

Cell c

5.7635

α Angle

116.27

β Angle

63.73

γ Angle

119.99

Space Group

R-3c

Point Group

-3m

Crystal System

Trigonal

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
23.42	3.7981	8.3	(0,1,-1)
23.42	3.7980	8.3	(1,0,1)
23.42	3.7977	8.3	(1,-1,0)
31.46	2.8439	4.4	(0,1,1)
31.46	2.8437	4.4	(1,-1,2)
31.46	2.8435	4.4	(1,0,-1)
35.18	2.5513	13.0	(1,1,0)
35.18	2.5512	13.0	(1,-2,1)
35.18	2.5509	13.0	(2,-1,1)
36.27	2.4769	100.0	(0,0,2)
39.74	2.2682	96.2	(1,1,1)
39.74	2.2681	96.1	(1,-2,0)
39.74	2.2681	96.1	(1,-2,2)
39.74	2.2681	96.2	(1,1,-1)
39.74	2.2679	96.1	(2,-1,2)
39.75	2.2678	96.1	(2,-1,0)
47.90	1.8991	1.5	(0,2,-2)
47.90	1.8990	1.5	(2,0,2)
47.91	1.8989	1.5	(2,-2,0)
51.41	1.7772	28.4	(1,1,2)
51.42	1.7772	28.4	(1,-2,-1)
51.42	1.7771	28.4	(1,-2,3)
51.42	1.7771	28.4	(1,1,-2)
51.42	1.7771	28.4	(2,-1,3)

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Energy Properties

Formation Energy/atom

-2.35261

eV/atom

Energy/atom

-9.06909

eV/atom

Energy above Hull

0.0319

eV/atom

Uncorrected Energy

-12.4036

eV/atom

Volume/atom

11.17

Å³

c/a Ratio

1.1297

Electronic Properties

Metallic

Metal

Band Gap

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.730

Family

Ti-based Alloy

Matrix Element

Ti · 0.600

Related Tasks

Related computation task IDs (5)

aaadoejz aaadtyte aaaeltsd aaaeqfwh aaafbaux

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978968

Reference Citation

The crystal structure and related material properties of Ti3O2 were obtained from the Materials Project database (MP-ID: mp-978968, 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_Ti3O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10178254
_cell_length_b   5.10248261
_cell_length_c   5.76347029
_cell_angle_alpha   116.26941069
_cell_angle_beta   63.72712982
_cell_angle_gamma   119.99390627
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3O2
_chemical_formula_sum   'Ti6 O4'
_cell_volume   111.68602130
_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  0.58087511  0.74997892  0.25002431  1.0
  Ti  Ti1  1  0.91901853  0.41914387  0.25014049  1.0
  Ti  Ti2  1  0.25000724  0.08080928  0.24984099  1.0
  Ti  Ti3  1  0.75001055  0.91920456  0.75015532  1.0
  Ti  Ti4  1  0.08097491  0.58084181  0.74986673  1.0
  Ti  Ti5  1  0.41911193  0.25002522  0.74997664  1.0
  O  O6  1  0.66273454  0.33752432  0.01225073  1.0
  O  O7  1  0.83747546  0.16247687  0.48774217  1.0
  O  O8  1  0.16252622  0.83750937  0.51224763  1.0
  O  O9  1  0.33726152  0.66248777  0.98776299  1.0

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