Ti2Ga

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30671 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ti2Ga

MP-ID

mp-30671

Elements

Sites

Density

5.7349

g/cm³

Volume

95.82

Å³

Cell a

4.5053

Cell b

4.5053

Cell c

5.4508

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 23)

2θ	d (Å)	I	hkl
22.79	3.9017	1.6	(1,-1,0,0)
28.13	3.1727	8.9	(1,0,-1,1)
32.86	2.7254	11.1	(0,0,0,2)
40.03	2.2527	100.0	(2,-1,-1,0)
40.37	2.2343	26.6	(1,0,-1,2)
40.37	2.2343	53.2	(1,-1,0,2)
49.63	1.8368	1.5	(2,0,-2,1)
52.72	1.7363	17.0	(2,-1,-1,2)
55.82	1.6471	1.6	(1,0,-1,3)
58.15	1.5863	16.8	(2,0,-2,2)
58.15	1.5863	8.4	(2,-2,0,2)
65.58	1.4235	1.0	(3,-1,-2,1)
65.58	1.4235	1.0	(3,-2,-1,1)
68.91	1.3627	6.0	(0,0,0,4)
72.71	1.3006	10.1	(3,0,-3,0)
72.71	1.3006	5.0	(3,-3,0,0)
72.94	1.2970	12.1	(3,-1,-2,2)
72.94	1.2970	12.1	(3,-2,-1,2)
82.11	1.1738	3.0	(3,0,-3,2)
82.11	1.1738	1.5	(3,-3,0,2)
82.78	1.1660	20.9	(2,-1,-1,4)
86.39	1.1263	3.1	(2,2,-4,0)
86.39	1.1263	6.3	(4,-2,-2,0)

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Energy Properties

Formation Energy/atom

-0.40278

eV/atom

Energy/atom

-6.67581

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.8897

eV/atom

Volume/atom

15.97

Å³

c/a Ratio

1.2099

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

K_VRH

120.013

GPa

G_VRH

64.019

GPa

Young's Modulus E

163.063

GPa

Poisson Ratio ν

0.274

Pugh Ratio K/G

1.875

Vickers Hardness Est.

7.925

GPa

Ductility

Brittle

Anisotropy

0.207

Lame λ

77.334

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.868

Family

Ti-based Alloy

Matrix Element

Ti · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2070

Homogeneous Poisson ν

0.2740

Debye Temperature

439.6

Sound Velocity

3,719.7

m/s

Homogeneity

0.2740

Related Tasks

Related computation task IDs (5)

aaadmvmt aaadsngj aaaelgpg aaaeqpus aaafxguu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30671

Reference Citation

The crystal structure and related material properties of Ti2Ga were obtained from the Materials Project database (MP-ID: mp-30671, 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_Ti2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.50529807
_cell_length_b   4.50529792
_cell_length_c   5.45079398
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999368
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Ga
_chemical_formula_sum   'Ti4 Ga2'
_cell_volume   95.81587521
_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  0.66666700  0.33333300  0.24999451  1.0
  Ti  Ti1  1  0.33333300  0.66666700  0.75000548  1.0
  Ti  Ti2  1  -0.00000000  0.00000000  -0.00000660  1.0
  Ti  Ti3  1  -0.00000000  0.00000000  0.50000660  1.0
  Ga  Ga4  1  0.66666700  0.33333300  0.74999437  1.0
  Ga  Ga5  1  0.33333300  0.66666700  0.25000564  1.0

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