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AsOs2

Alexandria ALEX

Alex-ID: agm005445321 · Space group: Cmcm (#63)

Basic Information

Formula
AsOs2
Alex-ID
agm005445321
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
92.05
ų
Cell a
5.8608
Å
Cell b
5.8608
Å
Cell c
4.1380
Å
α angle
90.00
°
β angle
90.00
°
γ angle
139.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsOs2
As
2.00 · 33.3%
Os
4.00 · 66.7%

Energy & Stability

Energy above hull
0.6078
eV/atom
Formation energy
0.4967
eV/atom
Corrected total energy
-51.2378
eV
Raw total energy
-51.2378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
3.9555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_40_spg65

Decomposition

As2Os Os

Computed at

2023-03-18 05:59:24.734048

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: agm005445321).

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 agm005445321
data_agm005445321
_cell_length_a     5.86078
_cell_length_b     5.86078
_cell_length_c     4.13805
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  139.63630
_cell_volume       92.05310
_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 0.10456 0.89544 0.25000 1.00000
  As2 As 0.89544 0.10456 0.75000 1.00000
  Os1 Os 0.43633 0.56367 0.25000 1.00000
  Os2 Os 0.56367 0.43633 0.75000 1.00000
  Os3 Os 0.77746 0.22254 0.25000 1.00000
  Os4 Os 0.22254 0.77746 0.75000 1.00000
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