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CsP2OsO8

Alexandria ALEX

Alex-ID: agm004875295 · Space group: R-3 (#148)

Basic Information

Formula
CsP2OsO8
Alex-ID
agm004875295
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
195.66
ų
Cell a
4.9262
Å
Cell b
4.9262
Å
Cell c
9.7349
Å
α angle
75.34
°
β angle
75.34
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsP2OsO8
Cs
1.00 · 8.3%
P
2.00 · 16.7%
Os
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-2.2900
eV/atom
Corrected total energy
-90.0513
eV
Raw total energy
-84.4330
eV

Electronic Structure

Indirect band gap
0.3186
eV
Direct band gap
0.3298
eV
DOS at Fermi level
0.8558
Total magnetisation
3.0328
μB

Additional Information

Prototype ID

ABC2D8_324_spg148

Decomposition

POsO5 CsPO3

Computed at

2023-01-05 04:30:31.242553

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: agm004875295).

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 agm004875295
data_agm004875295
_cell_length_a     4.92619
_cell_length_b     4.92619
_cell_length_c     9.73492
_cell_angle_alpha  75.34391
_cell_angle_beta   75.34391
_cell_angle_gamma  60.00000
_cell_volume       195.66461
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  P1 P 0.27167 0.27167 0.18498 1.00000
  P2 P 0.72833 0.72833 0.81502 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  O1 O 0.21811 0.21811 0.34566 1.00000
  O2 O 0.60914 0.24818 0.12345 1.00000
  O3 O 0.78189 0.78189 0.65434 1.00000
  O4 O 0.01924 0.60914 0.12345 1.00000
  O5 O 0.98076 0.39086 0.87655 1.00000
  O6 O 0.24818 0.01924 0.12345 1.00000
  O7 O 0.75182 0.98076 0.87655 1.00000
  O8 O 0.39086 0.75182 0.87655 1.00000
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