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POs2

Alexandria ALEX

Alex-ID: agm005481683 · Space group: C2/m (#12)

Basic Information

Formula
POs2
Alex-ID
agm005481683
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
83.22
ų
Cell a
5.2862
Å
Cell b
5.2862
Å
Cell c
6.0048
Å
α angle
72.78
°
β angle
72.78
°
γ angle
31.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
POs2
P
2.00 · 33.3%
Os
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2585
eV/atom
Formation energy
-0.0016
eV/atom
Corrected total energy
-55.7483
eV
Raw total energy
-55.7483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0865
eV
DOS at Fermi level
3.8637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2455_spg12

Decomposition

P2Os Os

Computed at

2023-03-21 18:05:52.130102

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: agm005481683).

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 agm005481683
data_agm005481683
_cell_length_a     5.28623
_cell_length_b     5.28623
_cell_length_c     6.00477
_cell_angle_alpha  72.78347
_cell_angle_beta   72.78347
_cell_angle_gamma  31.41113
_cell_volume       83.21640
_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
  P1 P 0.69297 0.69297 0.35302 1.00000
  P2 P 0.30703 0.30703 0.64698 1.00000
  Os1 Os 0.07111 0.07111 0.66661 1.00000
  Os2 Os 0.36552 0.36552 0.99077 1.00000
  Os3 Os 0.63448 0.63448 0.00923 1.00000
  Os4 Os 0.92889 0.92889 0.33339 1.00000
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