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Cs2PF6

Alexandria ALEX

Alex-ID: agm005752353 · Space group: C2/m (#12)

Basic Information

Formula
Cs2PF6
Alex-ID
agm005752353
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.25
ų
Cell a
5.5410
Å
Cell b
9.0537
Å
Cell c
5.3270
Å
α angle
79.00
°
β angle
90.00
°
γ angle
107.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PF6
Cs
2.00 · 22.2%
P
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2379
eV/atom
Formation energy
-2.7612
eV/atom
Corrected total energy
-40.4966
eV
Raw total energy
-40.4966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
1.7421
Total magnetisation
-0.0017
μB

Additional Information

Prototype ID

AB2C6_2308_spg12

Decomposition

CsPF6 P CsF

Computed at

2023-07-07 04:21:50.614174

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: agm005752353).

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 agm005752353
data_agm005752353
_cell_length_a     5.54097
_cell_length_b     9.05372
_cell_length_c     5.32697
_cell_angle_alpha  79.00006
_cell_angle_beta   89.99986
_cell_angle_gamma  107.81856
_cell_volume       249.25373
_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 0.63463 0.26927 0.31246 1.00000
  Cs2 Cs 0.36537 0.73073 0.68754 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  F1 F 0.81815 0.05783 0.78335 1.00000
  F2 F 0.91151 0.82302 0.92731 1.00000
  F3 F 0.23967 0.05783 0.78334 1.00000
  F4 F 0.18185 0.94217 0.21665 1.00000
  F5 F 0.08849 0.17698 0.07269 1.00000
  F6 F 0.76033 0.94217 0.21666 1.00000
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