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P3(HOs)2

Alexandria ALEX

Alex-ID: agm006247237 · Space group: C2/m (#12)

Basic Information

Formula
P3(HOs)2
Alex-ID
agm006247237
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.78
ų
Cell a
6.5961
Å
Cell b
3.5908
Å
Cell c
7.3519
Å
α angle
78.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P3(HOs)2
P
6.00 · 42.9%
H
4.00 · 28.6%
Os
4.00 · 28.6%

Energy & Stability

Energy above hull
0.5566
eV/atom
Formation energy
0.2222
eV/atom
Corrected total energy
-87.2270
eV
Raw total energy
-87.2270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
3.3014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_3290_spg14

Decomposition

Os H2 P2Os

Computed at

2024-02-20 20:18:13

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: agm006247237).

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 agm006247237
data_agm006247237
_cell_length_a     6.59614
_cell_length_b     3.59076
_cell_length_c     7.35189
_cell_angle_alpha  78.74799
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.78343
_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 0.77008 0.49917 0.50093 1.00000
  P2 P 0.27008 0.50083 0.99907 1.00000
  P3 P 0.22992 0.50083 0.49907 1.00000
  P4 P 0.72992 0.49917 0.00093 1.00000
  P5 P 0.00000 0.00000 0.50000 1.00000
  P6 P 0.50000 0.00000 0.00000 1.00000
  H1 H 0.00246 0.94582 0.16602 1.00000
  H2 H 0.50246 0.05418 0.33398 1.00000
  H3 H 0.99754 0.05418 0.83398 1.00000
  H4 H 0.49754 0.94582 0.66602 1.00000
  Os1 Os 0.99914 0.57899 0.80231 1.00000
  Os2 Os 0.49914 0.42101 0.69769 1.00000
  Os3 Os 0.00086 0.42101 0.19769 1.00000
  Os4 Os 0.50086 0.57899 0.30231 1.00000
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