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CsPCl6

Alexandria ALEX

Alex-ID: agm003770751 · Space group: R-3m (#166)

Basic Information

Formula
CsPCl6
Alex-ID
agm003770751
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
253.19
ų
Cell a
6.9343
Å
Cell b
6.9343
Å
Cell c
7.2799
Å
α angle
61.56
°
β angle
61.56
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPCl6
Cs
1.00 · 12.5%
P
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-1.3692
eV/atom
Corrected total energy
-24.7432
eV
Raw total energy
-24.7432
eV

Electronic Structure

Indirect band gap
1.6285
eV
Direct band gap
1.7120
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_4_spg166

Decomposition

PCl5 CsCl

Computed at

2022-04-20 05:57:06.129929

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: agm003770751).

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 agm003770751
data_agm003770751
_cell_length_a     6.93428
_cell_length_b     6.93428
_cell_length_c     7.27991
_cell_angle_alpha  61.55850
_cell_angle_beta   61.55850
_cell_angle_gamma  60.00000
_cell_volume       253.19296
_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 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.92066 0.92066 0.79458 1.00000
  Cl2 Cl 0.36411 0.92066 0.79458 1.00000
  Cl3 Cl 0.07934 0.63589 0.20542 1.00000
  Cl4 Cl 0.63589 0.07934 0.20542 1.00000
  Cl5 Cl 0.07934 0.07934 0.20542 1.00000
  Cl6 Cl 0.92066 0.36411 0.79458 1.00000
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