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InSiOs

Alexandria ALEX

Alex-ID: agm004041663 · Space group: Fmm2 (#42)

Alexandria Database API

Basic Information

Formula
InSiOs
Alex-ID
agm004041663
Elements
3
Sites
3
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
54.07
ų
Cell a
7.3098
Å
Cell b
7.0643
Å
Cell c
2.9348
Å
α angle
82.96
°
β angle
73.56
°
γ angle
23.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSiOs
In
1.00 · 33.3%
Os
1.00 · 33.3%
Si
1.00 · 33.3%

Energy & Stability

Energy above hull
0.7280
eV/atom
Formation energy
0.4772
eV/atom
Corrected total energy
-17.9908
eV
Raw total energy
-17.9908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_18_spg42

Decomposition

Si3Os2 In Os

Computed at

2023-03-04 05:52:05.101060

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: agm004041663).

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 agm004041663
data_agm004041663
_cell_length_a     7.30979
_cell_length_b     7.06432
_cell_length_c     2.93485
_cell_angle_alpha  82.95621
_cell_angle_beta   73.56155
_cell_angle_gamma  23.48225
_cell_volume       54.07488
_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
  In1 In 0.99195 0.99195 0.00805 1.00000
  Os1 Os 0.31619 0.31619 0.68381 1.00000
  Si1 Si 0.69186 0.69186 0.30814 1.00000
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