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Cs2PaCl5F

Alexandria ALEX

Alex-ID: agm018399062 · Space group: I4mm (#107)

Basic Information

Formula
Cs2PaCl5F
Alex-ID
agm018399062
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
324.45
ų
Cell a
7.6619
Å
Cell b
7.6619
Å
Cell c
7.6619
Å
α angle
118.60
°
β angle
118.60
°
γ angle
92.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PaCl5F
Cs
2.00 · 22.2%
Pa
1.00 · 11.1%
Cl
5.00 · 55.6%
F
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-2.6444
eV/atom
Corrected total energy
-42.7005
eV
Raw total energy
-42.7005
eV

Electronic Structure

Indirect band gap
0.6484
eV
Direct band gap
0.6513
eV
DOS at Fermi level
-0.3957
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D5_243_spg107

Decomposition

Cs2Pa(Cl2F)2 Cs2PaCl6

Computed at

2024-10-12 13:06:03.858716

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: agm018399062).

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 agm018399062
data_agm018399062
_cell_length_a     7.66189
_cell_length_b     7.66189
_cell_length_c     7.66189
_cell_angle_alpha  118.60234
_cell_angle_beta   118.60234
_cell_angle_gamma  92.43836
_cell_volume       324.44861
_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 0.75472 0.25472 0.50000 1.00000
  Cs2 Cs 0.25472 0.75472 0.50000 1.00000
  Pa1 Pa 0.00649 0.00649 0.00000 1.00000
  Cl1 Cl 0.76382 0.24725 0.00000 1.00000
  Cl2 Cl 0.24725 0.76382 0.00000 1.00000
  Cl3 Cl 0.24725 0.24725 0.48344 1.00000
  Cl4 Cl 0.76382 0.76382 0.51656 1.00000
  Cl5 Cl 0.75628 0.75628 0.00000 1.00000
  F1 F 0.20561 0.20561 0.00000 1.00000
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