Ti13O22

Traditional Materials TRA

MP-ID: mp-656852 · Space group: Cmce (#64)

Materials Project API

Basic Information

Formula

Ti13O22

MP-ID

mp-656852

Elements

Sites

Density

3.9903

g/cm³

Volume

810.85

Å³

Cell a

7.6555

Cell b

13.9500

Cell c

7.6555

α Angle

90.00

β Angle

97.35

γ Angle

90.00

Space Group

Cmce

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
12.69	6.9750	28.7	(0,2,0)
13.28	6.6689	61.4	(1,1,0)
15.41	5.7489	58.7	(1,0,-1)
17.26	5.1366	100.0	(1,2,0)
17.54	5.0554	15.5	(1,0,1)
18.67	4.7529	9.7	(1,1,1)
20.02	4.4363	1.5	(1,2,-1)
21.71	4.0933	27.5	(1,2,1)
22.42	3.9654	3.7	(1,3,0)
23.43	3.7963	2.9	(2,0,0)
25.54	3.4875	4.4	(0,4,0)
26.04	3.4224	11.5	(1,3,1)
26.74	3.3344	8.2	(2,2,0)
27.99	3.1876	8.7	(2,2,-1)
28.16	3.1692	12.0	(1,4,0)
28.33	3.1506	10.4	(2,1,1)
29.97	2.9817	1.8	(1,4,-1)
30.47	2.9341	13.1	(2,2,1)
31.11	2.8744	9.7	(2,0,-2)
31.16	2.8707	36.8	(1,4,1)
31.52	2.8386	34.3	(2,3,-1)
31.52	2.8386	34.3	(1,3,-2)
33.73	2.6576	7.4	(2,2,-2)
33.76	2.6551	3.9	(2,3,1)

Get direct link

Energy Properties

Formation Energy/atom

-3.37998

eV/atom

Energy/atom

-9.42274

eV/atom

Energy above Hull

0.0129

eV/atom

Uncorrected Energy

-11.7635

eV/atom

Volume/atom

11.58

Å³

c/a Ratio

1.0000

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

O · 0.629

Element Family

N/A

Solute Fraction

0.371

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.673

Family

Binary Alloy

Matrix Element

O · 0.629

Related Tasks

Related computation task IDs (2)

aaabxmxy aaaeijoj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-656852

Reference Citation

The crystal structure and related material properties of Ti13O22 were obtained from the Materials Project database (MP-ID: mp-656852, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ti13O22
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.65549135
_cell_length_b   13.95002659
_cell_length_c   7.65549092
_cell_angle_alpha   90.00000000
_cell_angle_beta   97.34516052
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti13O22
_chemical_formula_sum   'Ti26 O44'
_cell_volume   810.85391894
_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  0.19620771  0.81681975  0.93899312  1.0
  Ti  Ti1  1  0.06100688  0.18318025  0.80379229  1.0
  Ti  Ti2  1  0.23302938  0.50000000  0.76697062  1.0
  Ti  Ti3  1  0.44758986  0.34998290  0.92678661  1.0
  Ti  Ti4  1  0.07321339  0.65001710  0.55241014  1.0
  Ti  Ti5  1  0.42678661  0.15001710  0.94758986  1.0
  Ti  Ti6  1  0.05241014  0.84998290  0.57321339  1.0
  Ti  Ti7  1  0.26697062  -0.00000000  0.73302938  1.0
  Ti  Ti8  1  0.43899312  0.68318025  0.69620771  1.0
  Ti  Ti9  1  0.30379229  0.31681975  0.56100688  1.0
  Ti  Ti10  1  0.00000000  -0.00000000  0.00000000  1.0
  Ti  Ti11  1  0.66428502  0.15606583  0.66428502  1.0
  Ti  Ti12  1  0.16428502  0.34393417  0.16428502  1.0
  Ti  Ti13  1  0.50000000  0.50000000  0.50000000  1.0
  Ti  Ti14  1  0.33571498  0.84393417  0.33571498  1.0
  Ti  Ti15  1  0.83571498  0.65606583  0.83571498  1.0
  Ti  Ti16  1  0.56100688  0.31681975  0.30379229  1.0
  Ti  Ti17  1  0.69620771  0.68318025  0.43899312  1.0
  Ti  Ti18  1  0.73302938  -0.00000000  0.26697062  1.0
  Ti  Ti19  1  0.94758986  0.15001710  0.42678661  1.0
  Ti  Ti20  1  0.57321339  0.84998290  0.05241014  1.0
  Ti  Ti21  1  0.55241014  0.65001710  0.07321339  1.0
  Ti  Ti22  1  0.92678661  0.34998290  0.44758986  1.0
  Ti  Ti23  1  0.76697062  0.50000000  0.23302938  1.0
  Ti  Ti24  1  0.80379229  0.18318025  0.06100688  1.0
  Ti  Ti25  1  0.93899312  0.81681975  0.19620771  1.0
  O  O26  1  0.22819569  0.41891924  0.97740204  1.0
  O  O27  1  0.02259796  0.58108076  0.77180431  1.0
  O  O28  1  0.20953942  0.07996750  0.95605016  1.0
  O  O29  1  0.04394984  0.92003250  0.79046058  1.0
  O  O30  1  0.39004540  0.90745974  0.89671139  1.0
  O  O31  1  0.10328861  0.09254026  0.60995460  1.0
  O  O32  1  0.28405416  0.25000000  0.78405416  1.0
  O  O33  1  0.21594584  0.75000000  0.71594584  1.0
  O  O34  1  0.39671139  0.59254026  0.89004540  1.0
  O  O35  1  0.10995460  0.40745974  0.60328861  1.0
  O  O36  1  0.62432878  0.24227686  0.88812183  1.0
  O  O37  1  0.61187817  0.74227686  0.87567122  1.0
  O  O38  1  0.12432878  0.25772314  0.38812183  1.0
  O  O39  1  0.11187817  0.75772314  0.37567122  1.0
  O  O40  1  0.45605016  0.42003250  0.70953942  1.0
  O  O41  1  0.29046058  0.57996750  0.54394984  1.0
  O  O42  1  0.47740204  0.08108076  0.72819569  1.0
  O  O43  1  0.27180431  0.91891924  0.52259796  1.0
  O  O44  1  0.85148390  0.10034624  0.85148390  1.0
  O  O45  1  0.51531571  0.24780095  0.51531571  1.0
  O  O46  1  0.01531571  0.25219905  0.01531571  1.0
  O  O47  1  0.35148390  0.39965376  0.35148390  1.0
  O  O48  1  0.64851610  0.60034624  0.64851610  1.0
  O  O49  1  0.48468429  0.75219905  0.48468429  1.0
  O  O50  1  0.14851610  0.89965376  0.14851610  1.0
  O  O51  1  0.98468429  0.74780095  0.98468429  1.0
  O  O52  1  0.72819569  0.08108076  0.47740204  1.0
  O  O53  1  0.52259796  0.91891924  0.27180431  1.0
  O  O54  1  0.70953942  0.42003250  0.45605016  1.0
  O  O55  1  0.54394984  0.57996750  0.29046058  1.0
  O  O56  1  0.38812183  0.25772314  0.12432878  1.0
  O  O57  1  0.37567122  0.75772314  0.11187817  1.0
  O  O58  1  0.88812183  0.24227686  0.62432878  1.0
  O  O59  1  0.87567122  0.74227686  0.61187817  1.0
  O  O60  1  0.60328861  0.40745974  0.10995460  1.0
  O  O61  1  0.89004540  0.59254026  0.39671139  1.0
  O  O62  1  0.78405416  0.25000000  0.28405416  1.0
  O  O63  1  0.71594584  0.75000000  0.21594584  1.0
  O  O64  1  0.60995460  0.09254026  0.10328861  1.0
  O  O65  1  0.89671139  0.90745974  0.39004540  1.0
  O  O66  1  0.95605016  0.07996750  0.20953942  1.0
  O  O67  1  0.79046058  0.92003250  0.04394984  1.0
  O  O68  1  0.97740204  0.41891924  0.22819569  1.0
  O  O69  1  0.77180431  0.58108076  0.02259796  1.0

Get direct link