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As5Os3

Alexandria ALEX

Alex-ID: agm005488475 · Space group: Cmmm (#65)

Basic Information

Formula
As5Os3
Alex-ID
agm005488475
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
127.74
ų
Cell a
5.5802
Å
Cell b
5.5802
Å
Cell c
4.3457
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As5Os3
As
5.00 · 62.5%
Os
3.00 · 37.5%

Energy & Stability

Energy above hull
0.7462
eV/atom
Formation energy
0.5379
eV/atom
Corrected total energy
-52.6334
eV
Raw total energy
-52.6334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1_spg65

Decomposition

As2Os Os

Computed at

2023-03-18 08:25:53.477964

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: agm005488475).

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 agm005488475
data_agm005488475
_cell_length_a     5.58015
_cell_length_b     5.58015
_cell_length_c     4.34568
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.26885
_cell_volume       127.73586
_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
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.50000 0.00000 1.00000
  As3 As 0.50000 0.00000 0.00000 1.00000
  As4 As 0.27129 0.27129 0.50000 1.00000
  As5 As 0.72871 0.72871 0.50000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.73085 0.26915 0.50000 1.00000
  Os3 Os 0.26915 0.73085 0.50000 1.00000
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