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TiGaCo

Alexandria ALEX

Alex-ID: agm033234741 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
TiGaCo
Alex-ID
agm033234741
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
123.32
ų
Cell a
6.9968
Å
Cell b
6.9968
Å
Cell c
2.9087
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiGaCo
Ti
3.00 · 33.3%
Ga
3.00 · 33.3%
Co
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1063
eV/atom
Formation energy
-0.3993
eV/atom
Corrected total energy
-57.7374
eV
Raw total energy
-57.7374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
7.2207
Total magnetisation
0.0685
μB

Additional Information

Prototype ID

ABC_10718_spg38

Decomposition

Ti8Ga15Co7 Ti5(Ga2Co)2 TiGaCo2

Computed at

2024-10-26 07:16:17.347254

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033234741).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm033234741
data_agm033234741
_cell_length_a     6.99681
_cell_length_b     6.99681
_cell_length_c     2.90869
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       123.31863
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ti1 Ti 0.71564 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.71564 0.50000 1.00000
  Ti3 Ti 0.28436 0.28436 0.50000 1.00000
  Ga1 Ga 0.62254 0.62254 0.00000 1.00000
  Ga2 Ga 0.00000 0.37746 0.00000 1.00000
  Ga3 Ga 0.37746 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.66667 0.33333 0.50000 1.00000
  Co3 Co 0.33333 0.66667 0.50000 1.00000
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