Basic Information
Formula
Ti(VGa2)2
MP-ID
mp-3202318
Elements
3
Sites
7
Density
6.9243
g/cm³
Volume
102.79
ų
Cell a
5.1588
Å
Cell b
5.1588
Å
Cell c
5.1588
Å
α Angle
104.33
°
β Angle
104.33
°
γ Angle
120.34
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.84 | 4.4752 | 4.1 | (0,0,1) |
| 22.30 | 3.9865 | 13.0 | (1,0,-1) |
| 28.20 | 3.1645 | 18.1 | (1,-1,1) |
| 34.96 | 2.5663 | 37.0 | (1,1,-1) |
| 36.24 | 2.4785 | 49.9 | (1,0,-2) |
| 36.24 | 2.4785 | 16.6 | (2,-1,-1) |
| 40.31 | 2.2376 | 100.0 | (0,0,2) |
| 40.52 | 2.2262 | 50.4 | (1,1,-2) |
| 45.31 | 2.0014 | 4.6 | (1,-1,-2) |
| 45.31 | 2.0014 | 13.8 | (1,-1,2) |
| 45.51 | 1.9932 | 51.1 | (0,2,-2) |
| 45.51 | 1.9932 | 51.1 | (2,0,-2) |
| 46.54 | 1.9512 | 88.5 | (2,-1,1) |
| 54.40 | 1.6866 | 14.6 | (3,-1,-1) |
| 55.31 | 1.6609 | 21.2 | (1,0,-3) |
| 55.31 | 1.6609 | 7.1 | (3,-2,-1) |
| 58.32 | 1.5822 | 15.8 | (2,-2,2) |
| 58.48 | 1.5782 | 4.6 | (2,0,-3) |
| 62.23 | 1.4917 | 2.2 | (0,0,3) |
| 62.23 | 1.4917 | 2.2 | (3,-3,0) |
| 63.54 | 1.4642 | 8.8 | (2,1,-3) |
| 63.54 | 1.4642 | 2.9 | (3,0,-2) |
| 70.92 | 1.3288 | 23.7 | (3,0,-3) |
| 73.42 | 1.2897 | 21.8 | (1,1,-4) |
Energy Properties
Formation Energy/atom
-0.36906
eV/atom
Energy/atom
-12.78163
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.7816
eV/atom
Volume/atom
14.68
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0018
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.562
Family
Ga-rich Multi-Component
Matrix Element
Ga · 0.571
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3202318
Reference Citation
The crystal structure and related material properties of Ti(VGa2)2 were obtained from the Materials Project database (MP-ID: mp-3202318, 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_Ti(VGa2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15883206
_cell_length_b 5.15883240
_cell_length_c 5.15883288
_cell_angle_alpha 104.32763866
_cell_angle_beta 104.32763949
_cell_angle_gamma 120.33580769
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti(VGa2)2
_chemical_formula_sum 'Ti1 V2 Ga4'
_cell_volume 102.79412628
_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 0.00000000 0.00000000 1.0
V V1 1 0.25000000 0.75000000 0.50000000 1.0
V V2 1 0.75000000 0.25000000 0.50000000 1.0
Ga Ga3 1 0.29906333 0.29906333 0.59812765 1.0
Ga Ga4 1 0.70093667 0.70093667 0.40187235 1.0
Ga Ga5 1 0.70093667 0.29906333 1.00000000 1.0
Ga Ga6 1 0.29906333 0.70093667 0.00000000 1.0
