TiMo3

Traditional Materials TRA

MP-ID: mp-1017983 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

TiMo3

MP-ID

mp-1017983

Elements

Sites

Density

8.9014

g/cm³

Volume

62.62

Å³

Cell a

3.1652

Cell b

4.4210

Cell c

5.2362

α Angle

114.97

β Angle

107.59

γ Angle

90.00

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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 19)

2θ	d (Å)	I	hkl
19.84	4.4751	3.3	(0,0,1)
22.43	3.9638	6.9	(0,1,0)
29.94	2.9841	1.8	(1,0,0)
34.86	2.5736	1.7	(1,1,-1)
40.31	2.2375	24.9	(0,0,2)
40.43	2.2310	100.0	(1,1,0)
40.82	2.2105	24.4	(0,2,-1)
41.60	2.1710	2.3	(1,0,1)
55.37	1.6592	1.4	(0,1,2)
58.30	1.5826	8.1	(2,0,-1)
58.71	1.5725	15.7	(0,2,1)
59.70	1.5489	1.6	(1,2,0)
73.26	1.2921	8.1	(2,0,1)
73.36	1.2906	15.8	(1,1,2)
73.61	1.2868	8.1	(2,2,-2)
74.06	1.2802	15.9	(1,3,-1)
87.11	1.1188	2.5	(0,0,4)
87.43	1.1155	10.5	(2,2,0)
88.45	1.1053	2.6	(0,4,-2)

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Energy Properties

Formation Energy/atom

-0.13449

eV/atom

Energy/atom

-22.92291

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.9229

eV/atom

Volume/atom

15.66

Å³

c/a Ratio

1.6543

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

Mo · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.931

Family

Binary Alloy

Matrix Element

Mo · 0.750

Related Tasks

Related computation task IDs (5)

aaacirca aaadutoh aaaeikkm aaaetull aaafckuh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017983

Reference Citation

The crystal structure and related material properties of TiMo3 were obtained from the Materials Project database (MP-ID: mp-1017983, 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_TiMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16520997
_cell_length_b   4.42103518
_cell_length_c   5.23615612
_cell_angle_alpha   114.97129722
_cell_angle_beta   107.59252717
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMo3
_chemical_formula_sum   'Ti1 Mo3'
_cell_volume   62.62199546
_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  -0.00000000  0.50000000  -0.00000000  1.0
  Mo  Mo1  1  0.24340963  0.24340963  0.48681825  1.0
  Mo  Mo2  1  0.75659037  0.75659037  0.51318175  1.0
  Mo  Mo3  1  0.50000000  -0.00000000  -0.00000000  1.0

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