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In2Os

Alexandria ALEX

Alex-ID: agm005481385 · Space group: C2/m (#12)

Basic Information

Formula
In2Os
Alex-ID
agm005481385
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.58
ų
Cell a
5.2631
Å
Cell b
5.2631
Å
Cell c
9.0410
Å
α angle
68.28
°
β angle
68.28
°
γ angle
32.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Os
In
4.00 · 66.7%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3478
eV/atom
Formation energy
0.3478
eV/atom
Corrected total energy
-31.4515
eV
Raw total energy
-31.4515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0789
eV
DOS at Fermi level
3.8622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_51_spg12

Decomposition

Os In

Computed at

2023-03-20 21:16:31.036052

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: agm005481385).

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 agm005481385
data_agm005481385
_cell_length_a     5.26306
_cell_length_b     5.26306
_cell_length_c     9.04101
_cell_angle_alpha  68.28411
_cell_angle_beta   68.28411
_cell_angle_gamma  32.62316
_cell_volume       124.57540
_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 0.99314 0.99314 0.67092 1.00000
  In2 In 0.34299 0.34299 0.10065 1.00000
  In3 In 0.65701 0.65701 0.89935 1.00000
  In4 In 0.00686 0.00686 0.32908 1.00000
  Os1 Os 0.71840 0.71840 0.39564 1.00000
  Os2 Os 0.28160 0.28160 0.60436 1.00000
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