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In3Os2

Alexandria ALEX

Alex-ID: agm005506837 · Space group: Fdd2 (#43)

Basic Information

Formula
In3Os2
Alex-ID
agm005506837
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
184.95
ų
Cell a
8.4189
Å
Cell b
7.5191
Å
Cell c
5.4909
Å
α angle
78.96
°
β angle
61.24
°
γ angle
39.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Os2
In
6.00 · 60.0%
Os
4.00 · 40.0%

Energy & Stability

Energy above hull
0.6263
eV/atom
Formation energy
0.6263
eV/atom
Corrected total energy
-55.2741
eV
Raw total energy
-55.2741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
9.9611
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Os In

Computed at

2023-03-20 06:26:28.644692

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: agm005506837).

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 agm005506837
data_agm005506837
_cell_length_a     8.41888
_cell_length_b     7.51915
_cell_length_c     5.49090
_cell_angle_alpha  78.96169
_cell_angle_beta   61.23556
_cell_angle_gamma  39.80274
_cell_volume       184.95298
_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 0.38208 0.41399 0.72302 1.00000
  In2 In 0.48091 0.72302 0.41399 1.00000
  In3 In 0.83601 0.86792 0.76909 1.00000
  In4 In 0.52698 0.76909 0.86792 1.00000
  In5 In 0.91574 0.08426 0.08426 1.00000
  In6 In 0.16574 0.33426 0.33426 1.00000
  Os1 Os 0.33472 0.57736 0.20137 1.00000
  Os2 Os 0.88655 0.20137 0.57736 1.00000
  Os3 Os 0.67264 0.91528 0.36345 1.00000
  Os4 Os 0.04863 0.36345 0.91528 1.00000
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