Navigation

HEAS Data Platform · Materials Science Database

Ti4Ga4Ir

Alexandria ALEX

Alex-ID: agm003595271 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti4Ga4Ir
Alex-ID
agm003595271
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
144.20
ų
Cell a
3.2862
Å
Cell b
6.8249
Å
Cell c
6.8249
Å
α angle
86.68
°
β angle
76.07
°
γ angle
76.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Ga4Ir
Ti
4.00 · 44.4%
Ga
4.00 · 44.4%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2040
eV/atom
Formation energy
-0.3654
eV/atom
Corrected total energy
-55.8465
eV
Raw total energy
-55.8465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_208_spg87

Decomposition

TiGaIr TiGa

Computed at

2022-04-06 01:38:10.942728

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: agm003595271).

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 agm003595271
data_agm003595271
_cell_length_a     3.28622
_cell_length_b     6.82486
_cell_length_c     6.82486
_cell_angle_alpha  86.67714
_cell_angle_beta   76.06896
_cell_angle_gamma  76.06896
_cell_volume       144.19562
_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 0.66389 0.67223 0.99998 1.00000
  Ti2 Ti 0.33611 0.32777 0.00002 1.00000
  Ti3 Ti 0.66388 0.00002 0.67223 1.00000
  Ti4 Ti 0.33612 0.99998 0.32777 1.00000
  Ga1 Ga 0.67552 0.32448 0.32447 1.00000
  Ga2 Ga 0.32448 0.67552 0.67553 1.00000
  Ga3 Ga 1.00000 0.67553 0.32448 1.00000
  Ga4 Ga 0.00000 0.32447 0.67552 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Get direct link