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SrGaIr

Alexandria ALEX

Alex-ID: agm070496512 · Space group: C2/m (#12)

Basic Information

Formula
SrGaIr
Alex-ID
agm070496512
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.53
ų
Cell a
6.0983
Å
Cell b
6.0983
Å
Cell c
7.4999
Å
α angle
52.69
°
β angle
127.31
°
γ angle
138.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrGaIr
Sr
2.00 · 33.3%
Ga
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
-0.4945
eV/atom
Corrected total energy
-30.1266
eV
Raw total energy
-30.1266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
4.1249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_151_spg12

Decomposition

SrGaIr

Computed at

2025-04-16 14:36:00

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: agm070496512).

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 agm070496512
data_agm070496512
_cell_length_a     6.09834
_cell_length_b     6.09834
_cell_length_c     7.49995
_cell_angle_alpha  52.68864
_cell_angle_beta   127.31136
_cell_angle_gamma  138.98885
_cell_volume       139.53489
_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 0.56775 0.43225 0.83152 1.00000
  Sr2 Sr 0.43225 0.56775 0.16848 1.00000
  Ga1 Ga 0.20974 0.79026 0.31645 1.00000
  Ga2 Ga 0.79026 0.20974 0.68355 1.00000
  Ir1 Ir 0.13901 0.86099 0.58467 1.00000
  Ir2 Ir 0.86099 0.13901 0.41533 1.00000
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