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Sr8Ga4Ir

Alexandria ALEX

Alex-ID: agm097744100 · Space group: P1 (#1)

Basic Information

Formula
Sr8Ga4Ir
Alex-ID
agm097744100
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
459.79
ų
Cell a
4.8966
Å
Cell b
10.1828
Å
Cell c
10.5056
Å
α angle
61.38
°
β angle
90.53
°
γ angle
90.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Ga4Ir
Sr
8.00 · 61.5%
Ga
4.00 · 30.8%
Ir
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1064
eV/atom
Formation energy
-0.2334
eV/atom
Corrected total energy
-37.5279
eV
Raw total energy
-37.5279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9314
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_692_spg1

Decomposition

Sr2GaIr Sr6Ir Sr8Ga7

Computed at

2025-06-15 11:22:29

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: agm097744100).

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 agm097744100
data_agm097744100
_cell_length_a     4.89662
_cell_length_b     10.18282
_cell_length_c     10.50559
_cell_angle_alpha  61.37843
_cell_angle_beta   90.52592
_cell_angle_gamma  90.39475
_cell_volume       459.79209
_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 0.67182 0.18371 0.16968 1.00000
  Sr2 Sr 0.71981 0.65451 0.13326 1.00000
  Sr3 Sr 0.75993 0.70426 0.65720 1.00000
  Sr4 Sr 0.72468 0.12897 0.66562 1.00000
  Sr5 Sr 0.26365 0.79763 0.32802 1.00000
  Sr6 Sr 0.21809 0.35955 0.37424 1.00000
  Sr7 Sr 0.26514 0.34327 0.79309 1.00000
  Sr8 Sr 0.24368 0.83628 0.85121 1.00000
  Ga1 Ga 0.97625 0.01231 0.00692 1.00000
  Ga2 Ga 0.18727 0.48223 0.02047 1.00000
  Ga3 Ga 0.73162 0.49930 0.49445 1.00000
  Ga4 Ga 0.26159 0.99380 0.50613 1.00000
  Ir1 Ir 0.47648 0.00419 0.99971 1.00000
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