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Ti3Ga

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-972069 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti3Ga
MP-ID
mp-972069
Elements
2
Sites
4
Density
5.4512
g/cm³
Volume
64.98
ų
Cell a
5.0793
Å
Cell b
5.0793
Å
Cell c
5.0793
Å
α Angle
134.80
°
β Angle
134.80
°
γ Angle
65.84
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 13)
2θd (Å)Ihkl
20.83 4.2637 1.6 (1,1,-1)
25.09 3.5497 4.3 (1,0,-1)
32.43 2.7605 1.2 (1,-1,0)
38.86 2.3172 100.0 (2,0,-1)
39.20 2.2979 1.5 (2,1,-2)
42.40 2.1318 19.2 (2,2,-2)
46.52 1.9520 28.8 (1,-1,1)
53.58 1.7104 1.3 (2,-1,-1)
64.75 1.4397 19.8 (3,1,-3)
67.91 1.3803 8.5 (2,-2,0)
75.19 1.2636 12.4 (3,3,-4)
81.10 1.1858 19.9 (3,-1,-2)
83.42 1.1586 9.2 (4,0,-2)
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Energy Properties

Formation Energy/atom
-0.30899
eV/atom
Energy/atom
-6.98763
eV/atom
Energy above Hull
0.0124
eV/atom
Uncorrected Energy
-12.8974
eV/atom
Volume/atom
16.25
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0001
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
116.433
GPa
GVRH
64.387
GPa
Young's Modulus E
163.097
GPa
Poisson Ratio ν
0.267
Pugh Ratio K/G
1.808
Vickers Hardness Est.
8.433
GPa
Ductility
Brittle
Anisotropy
0.629
Lame λ
73.508
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
A
Score
0.878
Family
Ti-based Alloy
Matrix Element
Ti · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6290
Homogeneous Poisson ν
0.2670
Debye Temperature
449.3
K
Sound Velocity
3,823.0
m/s
Homogeneity
0.2670

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-972069
Reference Citation

The crystal structure and related material properties of Ti3Ga were obtained from the Materials Project database (MP-ID: mp-972069, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ti3Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07929214
_cell_length_b   5.07929214
_cell_length_c   5.07929214
_cell_angle_alpha   134.79902016
_cell_angle_beta   134.79902016
_cell_angle_gamma   65.84263765
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Ga
_chemical_formula_sum   'Ti3 Ga1'
_cell_volume   64.98239767
_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  0.75000100  0.25000000  0.50000100  1.0
  Ti  Ti1  1  0.25000000  0.75000100  0.50000100  1.0
  Ti  Ti2  1  0.50000000  0.50000000  -0.00000000  1.0
  Ga  Ga3  1  -0.00000000  -0.00000000  -0.00000000  1.0
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