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CsP2IO8

Alexandria ALEX

Alex-ID: agm004875251 · Space group: C2/m (#12)

Basic Information

Formula
CsP2IO8
Alex-ID
agm004875251
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.51
ų
Cell a
5.0347
Å
Cell b
5.0347
Å
Cell c
9.1460
Å
α angle
85.31
°
β angle
85.31
°
γ angle
64.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsP2IO8
Cs
1.00 · 8.3%
P
2.00 · 16.7%
I
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-2.0616
eV/atom
Corrected total energy
-77.6309
eV
Raw total energy
-72.0126
eV

Electronic Structure

Indirect band gap
2.5217
eV
Direct band gap
2.7455
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_326_spg12

Decomposition

PIO5 CsPO3

Computed at

2023-01-05 05:18:48.398139

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: agm004875251).

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 agm004875251
data_agm004875251
_cell_length_a     5.03473
_cell_length_b     5.03473
_cell_length_c     9.14598
_cell_angle_alpha  85.30698
_cell_angle_beta   85.30698
_cell_angle_gamma  64.63968
_cell_volume       208.51114
_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 0.00000 0.00000 0.50000 1.00000
  P1 P 0.62933 0.62933 0.18898 1.00000
  P2 P 0.37067 0.37067 0.81102 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.71425 0.24252 0.83179 1.00000
  O2 O 0.75770 0.75770 0.05219 1.00000
  O3 O 0.68625 0.68625 0.33807 1.00000
  O4 O 0.31375 0.31375 0.66193 1.00000
  O5 O 0.24230 0.24230 0.94781 1.00000
  O6 O 0.24252 0.71425 0.83179 1.00000
  O7 O 0.75748 0.28575 0.16821 1.00000
  O8 O 0.28575 0.75748 0.16821 1.00000
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