Navigation

HEAS Data Platform · Materials Science Database

GaSiIr

Alexandria ALEX

Alex-ID: agm005677323 · Space group: Amm2 (#38)

Basic Information

Formula
GaSiIr
Alex-ID
agm005677323
Elements
3
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
271.70
ų
Cell a
6.8169
Å
Cell b
7.4325
Å
Cell c
7.4325
Å
α angle
57.90
°
β angle
62.70
°
γ angle
62.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaSiIr
Ga
6.00 · 33.3%
Si
6.00 · 33.3%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1282
eV/atom
Formation energy
-0.3933
eV/atom
Corrected total energy
-110.9587
eV
Raw total energy
-110.9587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0649
eV
DOS at Fermi level
6.3117
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

Ga3Ir Si4Ir3 Si5Ir3

Computed at

2023-06-18 11:14:41.757865

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: agm005677323).

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 agm005677323
data_agm005677323
_cell_length_a     6.81690
_cell_length_b     7.43248
_cell_length_c     7.43248
_cell_angle_alpha  57.90445
_cell_angle_beta   62.70393
_cell_angle_gamma  62.70392
_cell_volume       271.70023
_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
  Ga1 Ga 0.14902 0.05311 0.55310 1.00000
  Ga2 Ga 0.75522 0.94690 0.44689 1.00000
  Ga3 Ga 0.37334 0.74999 0.24999 1.00000
  Ga4 Ga 0.37333 0.25001 0.75001 1.00000
  Ga5 Ga 0.75512 0.44696 0.94696 1.00000
  Ga6 Ga 0.14904 0.55304 0.05304 1.00000
  Si1 Si 0.99926 0.00000 0.00000 1.00000
  Si2 Si 0.99926 0.50000 0.50000 1.00000
  Si3 Si 0.76113 0.36087 0.36091 1.00000
  Si4 Si 0.48291 0.63913 0.63909 1.00000
  Si5 Si 0.48291 0.13909 0.13913 1.00000
  Si6 Si 0.76113 0.86091 0.86087 1.00000
  Ir1 Ir 0.75071 0.25003 0.75003 1.00000
  Ir2 Ir 0.75077 0.74997 0.24997 1.00000
  Ir3 Ir 0.09941 0.15472 0.15469 1.00000
  Ir4 Ir 0.40882 0.84528 0.84531 1.00000
  Ir5 Ir 0.40882 0.34531 0.34528 1.00000
  Ir6 Ir 0.09941 0.65469 0.65472 1.00000
Get direct link