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Ti5Ga4Ir

Alexandria ALEX

Alex-ID: agm003658821 · Space group: I4 (#79)

Basic Information

Formula
Ti5Ga4Ir
Alex-ID
agm003658821
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
170.65
ų
Cell a
5.3638
Å
Cell b
6.2456
Å
Cell c
6.2456
Å
α angle
79.37
°
β angle
64.57
°
γ angle
64.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Ga4Ir
Ti
5.00 · 50.0%
Ga
4.00 · 40.0%
Ir
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3056
eV/atom
Formation energy
-0.2444
eV/atom
Corrected total energy
-62.8972
eV
Raw total energy
-62.8972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

TiGaIr Ti2Ir TiGa

Computed at

2022-04-08 05:58:37.153762

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: agm003658821).

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 agm003658821
data_agm003658821
_cell_length_a     5.36380
_cell_length_b     6.24560
_cell_length_c     6.24560
_cell_angle_alpha  79.37444
_cell_angle_beta   64.57011
_cell_angle_gamma  64.57011
_cell_volume       170.64880
_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 0.87732 0.37581 0.78359 1.00000
  Ti2 Ti 0.25313 0.78359 0.62419 1.00000
  Ti3 Ti 0.66091 0.21641 0.37581 1.00000
  Ti4 Ti 0.03673 0.62419 0.21641 1.00000
  Ti5 Ti 0.69185 0.00000 0.00000 1.00000
  Ga1 Ga 0.36009 0.36106 0.82191 1.00000
  Ga2 Ga 0.72115 0.82191 0.63894 1.00000
  Ga3 Ga 0.18200 0.17809 0.36106 1.00000
  Ga4 Ga 0.54306 0.63894 0.17809 1.00000
  Ir1 Ir 0.18406 1.00000 1.00000 1.00000
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