Ti3Ga

Traditional Materials TRA

MP-ID: mp-672250 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Ti3Ga

MP-ID

mp-672250

Elements

Sites

Density

4.9775

g/cm³

Volume

71.17

Å³

Cell a

5.4711

Cell b

5.4711

Cell c

2.7454

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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 15)

2θ	d (Å)	I	hkl
18.73	4.7381	7.5	(1,0,-1,0)
32.62	2.7454	51.6	(0,0,0,1)
32.74	2.7356	2.2	(2,-1,-1,0)
37.88	2.3754	3.1	(1,0,-1,1)
37.98	2.3691	100.0	(2,0,-2,0)
46.89	1.9378	1.8	(2,-1,-1,1)
50.91	1.7936	27.0	(2,-2,0,1)
50.91	1.7936	53.9	(2,0,-2,1)
51.00	1.7908	1.4	(3,-1,-2,0)
61.86	1.4999	1.7	(3,-1,-2,1)
68.34	1.3727	5.2	(0,0,0,2)
68.61	1.3678	15.4	(4,-2,-2,0)
78.06	1.2243	20.7	(4,-2,-2,1)
80.94	1.1877	18.7	(2,0,-2,2)
81.21	1.1845	9.3	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

0.20976

eV/atom

Energy/atom

-6.46888

eV/atom

Energy above Hull

0.5311

eV/atom

Uncorrected Energy

-6.4689

eV/atom

Volume/atom

17.79

Å³

c/a Ratio

0.5018

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3926

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005520

μB/Å³

Elastic Properties

K_VRH

90.431

GPa

G_VRH

340.374

GPa

Young's Modulus E

452.899

GPa

Poisson Ratio ν

-0.335

Pugh Ratio K/G

0.266

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-4.842

Lame λ

-136.485

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 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

0.686

Family

Ti-based Alloy

Matrix Element

Ti · 0.750

Related Tasks

Related computation task IDs (5)

aaadoocl aaadtpqo aaadylku aaaesojy aaafbnhu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672250

Reference Citation

The crystal structure and related material properties of Ti3Ga were obtained from the Materials Project database (MP-ID: mp-672250, 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_Ti3Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47110619
_cell_length_b   5.47110619
_cell_length_c   2.74536300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000227
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Ga
_chemical_formula_sum   'Ti3 Ga1'
_cell_volume   71.16733221
_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  0.00000000  1.0
  Ti  Ti1  1  0.00000000  0.50000000  0.00000000  1.0
  Ti  Ti2  1  0.50000000  0.00000000  0.00000000  1.0
  Ga  Ga3  1  0.00000000  0.00000000  0.00000000  1.0

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