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InOs2

Alexandria ALEX

Alex-ID: agm005454138 · Space group: Cmcm (#63)

Basic Information

Formula
InOs2
Alex-ID
agm005454138
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
98.02
ų
Cell a
6.6526
Å
Cell b
6.6526
Å
Cell c
4.0487
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InOs2
In
2.00 · 33.3%
Os
4.00 · 66.7%

Energy & Stability

Energy above hull
0.6208
eV/atom
Formation energy
0.6208
eV/atom
Corrected total energy
-46.7337
eV
Raw total energy
-46.7337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
5.2135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_25_spg63

Decomposition

Os In

Computed at

2023-03-21 06:27:26.543094

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: agm005454138).

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 agm005454138
data_agm005454138
_cell_length_a     6.65262
_cell_length_b     6.65262
_cell_length_c     4.04866
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.83619
_cell_volume       98.01923
_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 0.08282 0.91718 0.25000 1.00000
  In2 In 0.91718 0.08282 0.75000 1.00000
  Os1 Os 0.39959 0.60041 0.25000 1.00000
  Os2 Os 0.60041 0.39959 0.75000 1.00000
  Os3 Os 0.74889 0.25111 0.25000 1.00000
  Os4 Os 0.25111 0.74889 0.75000 1.00000
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