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POsO5

Alexandria ALEX

Alex-ID: agm013206743 · Space group: C2/c (#15)

Basic Information

Formula
POsO5
Alex-ID
agm013206743
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
179.24
ų
Cell a
5.3145
Å
Cell b
5.3145
Å
Cell c
7.1936
Å
α angle
73.30
°
β angle
106.70
°
γ angle
80.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
POsO5
P
2.00 · 14.3%
Os
2.00 · 14.3%
O
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0161
eV/atom
Corrected total energy
-111.0863
eV
Raw total energy
-104.0634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
8.7764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_221_spg15

Decomposition

POsO5

Computed at

2024-12-05 23:32:51

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: agm013206743).

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 agm013206743
data_agm013206743
_cell_length_a     5.31450
_cell_length_b     5.31450
_cell_length_c     7.19363
_cell_angle_alpha  73.30483
_cell_angle_beta   106.69517
_cell_angle_gamma  80.24511
_cell_volume       179.24078
_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 0.66721 0.66721 0.25000 1.00000
  P2 P 0.33279 0.33279 0.75000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
  O1 O 0.36770 0.73768 0.10548 1.00000
  O2 O 0.63230 0.26232 0.89452 1.00000
  O3 O 0.73768 0.36770 0.39452 1.00000
  O4 O 0.26232 0.63230 0.60548 1.00000
  O5 O 0.05666 0.05666 0.25000 1.00000
  O6 O 0.94334 0.94334 0.75000 1.00000
  O7 O 0.85137 0.69239 0.11607 1.00000
  O8 O 0.14863 0.30761 0.88393 1.00000
  O9 O 0.69239 0.85137 0.38393 1.00000
  O10 O 0.30761 0.14863 0.61607 1.00000
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