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Ti3Ga3CoIr2

Alexandria ALEX

Alex-ID: agm034690232 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ti3Ga3CoIr2
Alex-ID
agm034690232
Elements
4
Sites
18
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
266.11
ų
Cell a
7.1700
Å
Cell b
7.1700
Å
Cell c
5.9771
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Ga3CoIr2
Ti
6.00 · 33.3%
Ga
6.00 · 33.3%
Co
2.00 · 11.1%
Ir
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-0.6545
eV/atom
Corrected total energy
-127.0173
eV
Raw total energy
-127.0173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
4.7142
Total magnetisation
0.2003
μB

Additional Information

Prototype ID

AB2C3D3_125_spg1

Decomposition

Ti3Ga3CoIr2

Computed at

2025-01-03 19:35:02

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: agm034690232).

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 agm034690232
data_agm034690232
_cell_length_a     7.17002
_cell_length_b     7.17002
_cell_length_c     5.97709
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       266.10999
_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 0.72110 0.04505 0.50000 1.00000
  Ti2 Ti 0.32395 0.27890 0.50000 1.00000
  Ti3 Ti 0.95495 0.67605 0.50000 1.00000
  Ti4 Ti 0.32425 0.27919 0.00000 1.00000
  Ti5 Ti 0.72081 0.04506 0.00000 1.00000
  Ti6 Ti 0.95494 0.67575 0.00000 1.00000
  Ga1 Ga 0.62945 0.67280 0.25003 1.00000
  Ga2 Ga 0.04335 0.37055 0.25003 1.00000
  Ga3 Ga 0.32720 0.95665 0.25003 1.00000
  Ga4 Ga 0.62945 0.67280 0.74997 1.00000
  Ga5 Ga 0.04335 0.37055 0.74997 1.00000
  Ga6 Ga 0.32720 0.95665 0.74997 1.00000
  Co1 Co 0.00000 0.00000 0.75015 1.00000
  Co2 Co 0.00000 0.00000 0.24985 1.00000
  Ir1 Ir 0.33333 0.66667 0.50000 1.00000
  Ir2 Ir 0.33333 0.66667 0.00000 1.00000
  Ir3 Ir 0.66667 0.33333 0.25005 1.00000
  Ir4 Ir 0.66667 0.33333 0.74995 1.00000
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