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P2Os3

Alexandria ALEX

Alex-ID: agm005506199 · Space group: Fdd2 (#43)

Basic Information

Formula
P2Os3
Alex-ID
agm005506199
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
140.79
ų
Cell a
7.6411
Å
Cell b
6.1424
Å
Cell c
5.6908
Å
α angle
80.34
°
β angle
52.42
°
γ angle
47.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P2Os3
P
4.00 · 40.0%
Os
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3151
eV/atom
Formation energy
0.0029
eV/atom
Corrected total energy
-88.9890
eV
Raw total energy
-88.9890
eV

Electronic Structure

Indirect band gap
0.2370
eV
Direct band gap
0.4526
eV
DOS at Fermi level
0.7360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_555_spg43

Decomposition

P2Os Os

Computed at

2023-03-20 12:20:25.733044

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: agm005506199).

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 agm005506199
data_agm005506199
_cell_length_a     7.64105
_cell_length_b     6.14238
_cell_length_c     5.69080
_cell_angle_alpha  80.34216
_cell_angle_beta   52.41721
_cell_angle_gamma  47.24063
_cell_volume       140.79410
_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 0.82943 0.04304 0.60802 1.00000
  P2 P 0.51951 0.60802 0.04304 1.00000
  P3 P 0.64198 0.73049 0.42057 1.00000
  P4 P 0.20696 0.42057 0.73049 1.00000
  Os1 Os 0.20556 0.16103 0.07656 1.00000
  Os2 Os 0.55685 0.07656 0.16103 1.00000
  Os3 Os 0.17344 0.69315 0.04444 1.00000
  Os4 Os 0.08897 0.04444 0.69315 1.00000
  Os5 Os 0.88864 0.61136 0.61136 1.00000
  Os6 Os 0.63864 0.36136 0.36136 1.00000
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