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As3Os5

Alexandria ALEX

Alex-ID: agm005489075 · Space group: Cmmm (#65)

Basic Information

Formula
As3Os5
Alex-ID
agm005489075
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
118.18
ų
Cell a
5.4348
Å
Cell b
5.4348
Å
Cell c
4.0966
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As3Os5
As
3.00 · 37.5%
Os
5.00 · 62.5%

Energy & Stability

Energy above hull
0.7133
eV/atom
Formation energy
0.5883
eV/atom
Corrected total energy
-65.3909
eV
Raw total energy
-65.3909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9042
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

A3B5_196_spg65

Decomposition

As2Os Os

Computed at

2023-03-18 08:22:42.620543

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: agm005489075).

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 agm005489075
data_agm005489075
_cell_length_a     5.43481
_cell_length_b     5.43481
_cell_length_c     4.09665
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.40936
_cell_volume       118.17626
_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 0.50000 0.50000 0.00000 1.00000
  As2 As 0.79593 0.20407 0.50000 1.00000
  As3 As 0.20407 0.79593 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.50000 0.00000 1.00000
  Os3 Os 0.50000 0.00000 0.00000 1.00000
  Os4 Os 0.27709 0.27709 0.50000 1.00000
  Os5 Os 0.72291 0.72291 0.50000 1.00000
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