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Sr2Si2IrOs

Alexandria ALEX

Alex-ID: agm047373533 · Space group: Ibam (#72)

Basic Information

Formula
Sr2Si2IrOs
Alex-ID
agm047373533
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
284.46
ų
Cell a
9.0564
Å
Cell b
9.0564
Å
Cell c
9.0564
Å
α angle
141.62
°
β angle
141.59
°
γ angle
55.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Si2IrOs
Sr
4.00 · 33.3%
Si
4.00 · 33.3%
Ir
2.00 · 16.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.5757
eV/atom
Corrected total energy
-75.5397
eV
Raw total energy
-75.5397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_31_spg72

Decomposition

SrSiIr Sr(SiOs)2 Sr

Computed at

2024-09-30 11:38:31.111772

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: agm047373533).

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 agm047373533
data_agm047373533
_cell_length_a     9.05639
_cell_length_b     9.05639
_cell_length_c     9.05639
_cell_angle_alpha  141.61591
_cell_angle_beta   141.58605
_cell_angle_gamma  55.43032
_cell_volume       284.45914
_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 0.90804 0.15682 0.75122 1.00000
  Sr2 Sr 0.09196 0.84318 0.24878 1.00000
  Sr3 Sr 0.59440 0.34318 0.25122 1.00000
  Sr4 Sr 0.40560 0.65682 0.74878 1.00000
  Si1 Si 0.32860 0.07396 0.25464 1.00000
  Si2 Si 0.81932 0.57396 0.24536 1.00000
  Si3 Si 0.18068 0.42604 0.75464 1.00000
  Si4 Si 0.67140 0.92604 0.74536 1.00000
  Ir1 Ir 0.00000 0.25000 0.25000 1.00000
  Ir2 Ir 0.00000 0.75000 0.75000 1.00000
  Os1 Os 0.50000 0.25000 0.75000 1.00000
  Os2 Os 0.50000 0.75000 0.25000 1.00000
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