Navigation

HEAS Data Platform · Materials Science Database

Cs2POsO6

Alexandria ALEX

Alex-ID: agm004923969 · Space group: I4/m (#87)

Basic Information

Formula
Cs2POsO6
Alex-ID
agm004923969
Elements
4
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
164.82
ų
Cell a
5.1399
Å
Cell b
5.1402
Å
Cell c
7.2231
Å
α angle
69.13
°
β angle
69.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2POsO6
Cs
2.00 · 20.0%
P
1.00 · 10.0%
Os
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.5909
eV/atom
Formation energy
-1.6267
eV/atom
Corrected total energy
-64.3684
eV
Raw total energy
-60.1547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
3.7082
Total magnetisation
1.0340
μB

Additional Information

Prototype ID

ABC2D6_378_spg139

Decomposition

Cs(OsO3)2 CsPO3 Cs4P2O7 Os

Computed at

2022-07-31 00:44:52.554836

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: agm004923969).

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 agm004923969
data_agm004923969
_cell_length_a     5.13989
_cell_length_b     5.14019
_cell_length_c     7.22313
_cell_angle_alpha  69.12599
_cell_angle_beta   69.11224
_cell_angle_gamma  90.00070
_cell_volume       164.81746
_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 0.75000 0.25019 0.49991 1.00000
  Cs2 Cs 0.25000 0.74981 0.50008 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  Os1 Os 1.00000 1.00000 0.00000 1.00000
  O1 O 0.14720 0.14704 0.70504 1.00000
  O2 O 0.78360 0.65339 0.00079 1.00000
  O3 O 0.34625 0.78401 0.99993 1.00000
  O4 O 0.65375 0.21599 0.00007 1.00000
  O5 O 0.21640 0.34661 0.99921 1.00000
  O6 O 0.85280 0.85296 0.29496 1.00000
Get direct link