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TiGaIr

Alexandria ALEX

Alex-ID: agm017156244 · Space group: P2_1/m (#11)

Basic Information

Formula
TiGaIr
Alex-ID
agm017156244
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
276.76
ų
Cell a
7.2476
Å
Cell b
2.9829
Å
Cell c
12.8021
Å
α angle
90.00
°
β angle
90.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiGaIr
Ti
6.00 · 33.3%
Ga
6.00 · 33.3%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-0.7049
eV/atom
Corrected total energy
-131.3999
eV
Raw total energy
-131.3999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1692
eV
DOS at Fermi level
8.3148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_12958_spg11

Decomposition

TiGaIr

Computed at

2025-01-16 19:28:28

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: agm017156244).

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 agm017156244
data_agm017156244
_cell_length_a     7.24756
_cell_length_b     2.98285
_cell_length_c     12.80207
_cell_angle_alpha  90.00000
_cell_angle_beta   90.34421
_cell_angle_gamma  90.00000
_cell_volume       276.75534
_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 0.94458 0.75000 0.60760 1.00000
  Ti2 Ti 0.55491 0.25000 0.27530 1.00000
  Ti3 Ti 0.44509 0.75000 0.72470 1.00000
  Ti4 Ti 0.87656 0.75000 0.91397 1.00000
  Ti5 Ti 0.05542 0.25000 0.39240 1.00000
  Ti6 Ti 0.12344 0.25000 0.08603 1.00000
  Ga1 Ga 0.53709 0.25000 0.90879 1.00000
  Ga2 Ga 0.61510 0.25000 0.56425 1.00000
  Ga3 Ga 0.88515 0.75000 0.22679 1.00000
  Ga4 Ga 0.38490 0.75000 0.43575 1.00000
  Ga5 Ga 0.11485 0.25000 0.77321 1.00000
  Ga6 Ga 0.46291 0.75000 0.09121 1.00000
  Ir1 Ir 0.76013 0.25000 0.07604 1.00000
  Ir2 Ir 0.24303 0.75000 0.25067 1.00000
  Ir3 Ir 0.75928 0.75000 0.41882 1.00000
  Ir4 Ir 0.23987 0.75000 0.92396 1.00000
  Ir5 Ir 0.24072 0.25000 0.58118 1.00000
  Ir6 Ir 0.75697 0.25000 0.74933 1.00000
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