Ti9O13

Traditional Materials TRA

MP-ID: mp-1045643 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ti9O13

MP-ID

mp-1045643

Elements

Sites

Density

4.2179

g/cm³

Volume

251.49

Å³

Cell a

5.1195

Cell b

5.1195

Cell c

17.7514

α Angle

81.88

β Angle

81.88

γ Angle

33.13

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
5.03	17.5576	5.8	(0,0,1)
10.08	8.7788	100.0	(0,0,2)
15.14	5.8525	3.5	(0,0,3)
18.23	4.8658	3.4	(1,1,1)
18.28	4.8535	12.4	(1,1,0)
19.55	4.5403	16.7	(1,1,2)
19.68	4.5104	5.4	(1,1,-1)
20.23	4.3894	6.5	(0,0,4)
22.20	4.0049	6.2	(1,1,-2)
25.27	3.5241	1.2	(1,1,4)
25.36	3.5115	3.5	(0,0,5)
29.11	3.0678	3.1	(1,1,5)
29.38	3.0402	3.1	(1,1,-4)
30.55	2.9263	1.6	(0,0,6)
32.02	2.7953	2.1	(1,0,0)
32.21	2.7789	6.1	(1,0,1)
32.65	2.7426	7.9	(1,0,-1)
33.22	2.6969	8.0	(1,0,2)
33.34	2.6872	25.4	(1,1,6)
33.63	2.6646	23.3	(1,1,-5)
34.07	2.6315	9.1	(1,0,-2)
34.98	2.5651	3.3	(1,0,3)
36.20	2.4818	4.1	(1,0,-3)
36.63	2.4534	11.6	(2,2,1)

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Energy Properties

Formation Energy/atom

-3.12678

eV/atom

Energy/atom

-9.28055

eV/atom

Energy above Hull

0.1407

eV/atom

Uncorrected Energy

-8.8746

eV/atom

Volume/atom

11.43

Å³

c/a Ratio

3.4674

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0432

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.591

Element Family

N/A

Solute Fraction

0.409

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.568

Family

Binary Alloy

Matrix Element

O · 0.591

Related Tasks

Related computation task IDs (2)

aaachmwb aaadxekm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045643

Reference Citation

The crystal structure and related material properties of Ti9O13 were obtained from the Materials Project database (MP-ID: mp-1045643, 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_Ti9O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11948101
_cell_length_b   5.11948101
_cell_length_c   17.75140936
_cell_angle_alpha   81.87911015
_cell_angle_beta   81.87911015
_cell_angle_gamma   33.12801681
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti9O13
_chemical_formula_sum   'Ti9 O13'
_cell_volume   251.48701080
_cell_formula_units_Z   1
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  0.50000000  0.50000000  0.50000000  1.0
  Ti  Ti1  1  0.34405400  0.34405400  0.03704900  1.0
  Ti  Ti2  1  0.65594600  0.65594600  0.96295100  1.0
  Ti  Ti3  1  0.24282700  0.24282700  0.42345700  1.0
  Ti  Ti4  1  0.75717300  0.75717300  0.57654300  1.0
  Ti  Ti5  1  0.06818900  0.06818900  0.12786000  1.0
  Ti  Ti6  1  0.93181100  0.93181100  0.87214000  1.0
  Ti  Ti7  1  0.01831000  0.01831000  0.32495200  1.0
  Ti  Ti8  1  0.98169000  0.98169000  0.67504800  1.0
  O  O9  1  0.00000000  0.00000000  0.00000000  1.0
  O  O10  1  0.09812800  0.09812800  0.22807100  1.0
  O  O11  1  0.90187200  0.90187200  0.77192900  1.0
  O  O12  1  0.70220700  0.70220700  0.08007400  1.0
  O  O13  1  0.29779300  0.29779300  0.91992600  1.0
  O  O14  1  0.43403900  0.43403900  0.13074900  1.0
  O  O15  1  0.56596100  0.56596100  0.86925100  1.0
  O  O16  1  0.38136500  0.38136500  0.33042600  1.0
  O  O17  1  0.61863500  0.61863500  0.66957400  1.0
  O  O18  1  0.61487400  0.61487400  0.38378700  1.0
  O  O19  1  0.38512600  0.38512600  0.61621300  1.0
  O  O20  1  0.87027900  0.87027900  0.46428400  1.0
  O  O21  1  0.12972100  0.12972100  0.53571600  1.0

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