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GaSi2Ni5Ir2

Alexandria ALEX

Alex-ID: agm005133092 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
GaSi2Ni5Ir2
Alex-ID
agm005133092
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
245.05
ų
Cell a
3.6327
Å
Cell b
8.2132
Å
Cell c
8.2132
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaSi2Ni5Ir2
Ga
2.00 · 10.0%
Si
4.00 · 20.0%
Ni
10.00 · 50.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-0.3885
eV/atom
Corrected total energy
-128.8026
eV
Raw total energy
-128.8026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0392
eV
DOS at Fermi level
17.8540
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

GaSiNi6 GaNi3 Si2Ir3

Computed at

2022-07-15 04:56:08.880953

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: agm005133092).

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 agm005133092
data_agm005133092
_cell_length_a     3.63269
_cell_length_b     8.21324
_cell_length_c     8.21324
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.05113
_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 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.12595 0.62595 1.00000
  Si2 Si 0.00000 0.87405 0.37405 1.00000
  Si3 Si 0.00000 0.62595 0.87405 1.00000
  Si4 Si 0.00000 0.37405 0.12595 1.00000
  Ni1 Ni 0.50000 0.20258 0.07126 1.00000
  Ni2 Ni 0.50000 0.79742 0.92874 1.00000
  Ni3 Ni 0.50000 0.07126 0.79742 1.00000
  Ni4 Ni 0.50000 0.70258 0.42874 1.00000
  Ni5 Ni 0.50000 0.92874 0.20258 1.00000
  Ni6 Ni 0.50000 0.29742 0.57126 1.00000
  Ni7 Ni 0.50000 0.57126 0.70258 1.00000
  Ni8 Ni 0.50000 0.42874 0.29742 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
  Ni10 Ni 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.66911 0.16911 1.00000
  Ir2 Ir 0.00000 0.33089 0.83089 1.00000
  Ir3 Ir 0.00000 0.16911 0.33089 1.00000
  Ir4 Ir 0.00000 0.83089 0.66911 1.00000
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