Basic Information
Formula
TiGa5Co
MP-ID
mp-1025229
Elements
3
Sites
7
Density
7.2335
g/cm³
Volume
104.55
ų
Cell a
4.0286
Å
Cell b
4.0286
Å
Cell c
6.4418
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
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 |
|---|---|---|---|
| 13.75 | 6.4418 | 1.7 | (0,0,1) |
| 22.06 | 4.0286 | 2.3 | (1,0,0) |
| 26.09 | 3.4156 | 15.9 | (1,0,1) |
| 27.70 | 3.2209 | 1.5 | (0,0,2) |
| 31.40 | 2.8486 | 7.8 | (1,1,0) |
| 34.42 | 2.6053 | 21.3 | (1,1,1) |
| 35.69 | 2.5157 | 1.2 | (1,0,2) |
| 42.08 | 2.1473 | 11.9 | (0,0,3) |
| 42.36 | 2.1338 | 100.0 | (1,1,2) |
| 45.01 | 2.0143 | 52.6 | (2,0,0) |
| 48.01 | 1.8949 | 3.0 | (1,0,3) |
| 52.76 | 1.7351 | 4.5 | (2,1,1) |
| 53.44 | 1.7147 | 8.3 | (1,1,3) |
| 53.67 | 1.7078 | 1.1 | (2,0,2) |
| 57.20 | 1.6105 | 4.5 | (0,0,4) |
| 63.30 | 1.4691 | 13.6 | (2,0,3) |
| 65.54 | 1.4243 | 16.2 | (2,2,0) |
| 67.91 | 1.3802 | 2.1 | (2,1,3) |
| 73.51 | 1.2884 | 1.4 | (0,0,5) |
| 74.48 | 1.2739 | 1.4 | (3,1,0) |
| 75.60 | 1.2579 | 7.5 | (2,0,4) |
| 76.18 | 1.2497 | 3.9 | (3,1,1) |
| 81.01 | 1.1869 | 6.6 | (2,2,3) |
| 81.20 | 1.1847 | 27.2 | (3,1,2) |
Energy Properties
Formation Energy/atom
-0.32926
eV/atom
Energy/atom
-4.63917
eV/atom
Energy above Hull
0.0097
eV/atom
Uncorrected Energy
-12.2413
eV/atom
Volume/atom
14.94
ų
c/a Ratio
1.5990
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
108.798
GPa
GVRH
50.857
GPa
Young's Modulus E
132.003
GPa
Poisson Ratio ν
0.298
Pugh Ratio K/G
2.139
Vickers Hardness Est.
5.181
GPa
Ductility
Brittle
Anisotropy
0.321
Lame λ
74.893
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.714
Element Family
PostTransition-Noble
Solute Fraction
0.286
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3210
Homogeneous Poisson ν
0.2980
Debye Temperature
357.9
K
Sound Velocity
2,960.9
m/s
Homogeneity
0.2980
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025229
Reference Citation
The crystal structure and related material properties of TiGa5Co were obtained from the Materials Project database (MP-ID: mp-1025229, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_TiGa5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02855979
_cell_length_b 4.02855979
_cell_length_c 6.44180580
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGa5Co
_chemical_formula_sum 'Ti1 Ga5 Co1'
_cell_volume 104.54596010
_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
Ga Ga1 1 -0.00000000 0.50000000 0.29802375 1.0
Ga Ga2 1 0.00000000 0.50000000 0.70197625 1.0
Ga Ga3 1 0.50000000 0.00000000 0.29802375 1.0
Ga Ga4 1 0.50000000 -0.00000000 0.70197625 1.0
Ga Ga5 1 0.50000000 0.50000000 0.00000000 1.0
Co Co6 1 0.00000000 0.00000000 0.50000000 1.0
