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SrGa4Ni2Ir

Alexandria ALEX

Alex-ID: agm004800399 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
SrGa4Ni2Ir
Alex-ID
agm004800399
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
142.04
ų
Cell a
4.1430
Å
Cell b
4.1430
Å
Cell c
9.8504
Å
α angle
77.86
°
β angle
77.86
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrGa4Ni2Ir
Sr
1.00 · 12.5%
Ga
4.00 · 50.0%
Ni
2.00 · 25.0%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
-0.4080
eV/atom
Corrected total energy
-37.4996
eV
Raw total energy
-37.4996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

SrGa3Ni2 SrGa3Ir2 GaNi

Computed at

2023-01-27 12:15:10.162141

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: agm004800399).

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 agm004800399
data_agm004800399
_cell_length_a     4.14301
_cell_length_b     4.14301
_cell_length_c     9.85045
_cell_angle_alpha  77.86032
_cell_angle_beta   77.86032
_cell_angle_gamma  60.00000
_cell_volume       142.04355
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.40788 0.40788 0.77635 1.00000
  Ga2 Ga 0.86897 0.86897 0.39309 1.00000
  Ga3 Ga 0.13103 0.13103 0.60691 1.00000
  Ga4 Ga 0.59212 0.59212 0.22365 1.00000
  Ni1 Ni 0.77615 0.77615 0.67154 1.00000
  Ni2 Ni 0.22385 0.22385 0.32846 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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