TiMo

Traditional Materials TRA

MP-ID: mp-998968 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

TiMo

MP-ID

mp-998968

Elements

Sites

Density

6.8582

g/cm³

Volume

69.64

Å³

Cell a

5.8062

Cell b

5.8062

Cell c

5.8062

α Angle

153.55

β Angle

126.43

γ Angle

60.71

Space Group

Imma

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
17.70	5.0103	1.2	(1,1,-1)
19.13	4.6383	50.0	(0,1,-1)
31.78	2.8155	14.8	(1,2,-2)
34.27	2.6163	100.0	(1,-1,1)
34.95	2.5676	90.2	(1,0,-1)
35.85	2.5051	87.2	(2,2,-2)
42.20	2.1413	27.4	(2,0,-1)
43.53	2.0790	56.6	(2,1,-2)
48.65	1.8715	4.7	(2,3,-3)
49.76	1.8325	62.5	(2,-1,0)
50.44	1.8094	62.2	(1,3,-3)
53.31	1.7184	3.5	(1,-2,2)
56.54	1.6277	49.9	(3,0,-1)
57.62	1.5998	15.8	(3,2,-3)
59.82	1.5461	2.5	(0,3,-3)
66.83	1.3999	7.4	(3,-1,0)
67.88	1.3808	1.7	(3,4,-4)
68.78	1.3649	6.9	(4,2,-3)
68.78	1.3649	18.2	(4,1,-2)
70.97	1.3281	10.8	(1,-1,-1)
71.74	1.3157	1.6	(1,4,-4)
72.22	1.3082	10.3	(2,-2,2)
74.28	1.2768	2.8	(2,-1,-1)
75.43	1.2602	12.0	(4,3,-4)

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Energy Properties

Formation Energy/atom

0.70924

eV/atom

Energy/atom

-18.79563

eV/atom

Energy above Hull

0.7989

eV/atom

Uncorrected Energy

-8.6698

eV/atom

Volume/atom

17.41

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

139.085

GPa

G_VRH

-85.271

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-1.631

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-5.106

Lame λ

195.932

GPa

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

0.634

Family

Ti-based Alloy

Matrix Element

Ti · 0.500

Related Tasks

Related computation task IDs (5)

aaacirrc aaadcucm aaadwonx aaaetsgj aaafxbnw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998968

Reference Citation

The crystal structure and related material properties of TiMo were obtained from the Materials Project database (MP-ID: mp-998968, 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

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Raw CIF Data

# generated using pymatgen
data_TiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.80620425
_cell_length_b   5.80620425
_cell_length_c   5.80620425
_cell_angle_alpha   153.55395668
_cell_angle_beta   126.43455902
_cell_angle_gamma   60.70814840
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMo
_chemical_formula_sum   'Ti2 Mo2'
_cell_volume   69.63894097
_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  0.11928200  0.86928200  0.25000000  1.0
  Ti  Ti1  1  0.88071800  0.13071800  0.75000000  1.0
  Mo  Mo2  1  0.62219700  0.87219700  0.75000000  1.0
  Mo  Mo3  1  0.37780300  0.12780300  0.25000000  1.0

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