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As4Os3

Alexandria ALEX

Alex-ID: agm005485765 · Space group: I4/mmm (#139)

Basic Information

Formula
As4Os3
Alex-ID
agm005485765
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
115.04
ų
Cell a
10.2525
Å
Cell b
10.2525
Å
Cell c
10.2525
Å
α angle
160.93
°
β angle
160.93
°
γ angle
27.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As4Os3
As
4.00 · 57.1%
Os
3.00 · 42.9%

Energy & Stability

Energy above hull
0.7254
eV/atom
Formation energy
0.5350
eV/atom
Corrected total energy
-48.5424
eV
Raw total energy
-48.5424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
6.4647
Total magnetisation
0.9117
μB

Additional Information

Prototype ID

A3B4_106_spg139

Decomposition

As2Os Os

Computed at

2023-03-17 22:41:05.447791

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: agm005485765).

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 agm005485765
data_agm005485765
_cell_length_a     10.25253
_cell_length_b     10.25253
_cell_length_c     10.25253
_cell_angle_alpha  160.92645
_cell_angle_beta   160.92645
_cell_angle_gamma  27.10164
_cell_volume       115.03636
_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 0.83289 0.83289 0.00000 1.00000
  As2 As 0.16711 0.16711 0.00000 1.00000
  As3 As 0.56809 0.56809 0.00000 1.00000
  As4 As 0.43191 0.43191 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.70348 0.70348 0.00000 1.00000
  Os3 Os 0.29652 0.29652 0.00000 1.00000
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