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Cs5Pr2Cl12

Alexandria ALEX

Alex-ID: agm005671663 · Space group: C2/m (#12)

Basic Information

Formula
Cs5Pr2Cl12
Alex-ID
agm005671663
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
747.30
ų
Cell a
8.5455
Å
Cell b
9.9552
Å
Cell c
9.9552
Å
α angle
64.12
°
β angle
80.47
°
γ angle
80.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Pr2Cl12
Cs
5.00 · 26.3%
Pr
2.00 · 10.5%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
-2.3483
eV/atom
Corrected total energy
-73.5133
eV
Raw total energy
-73.5133
eV

Electronic Structure

Indirect band gap
0.6248
eV
Direct band gap
0.6588
eV
DOS at Fermi level
-1.0796
Total magnetisation
-1.0035
μB

Additional Information

Prototype ID

A2B5C12_282_spg12

Decomposition

CsCl3 Cs3PrCl6 Cs2PrCl5

Computed at

2023-06-23 05:05:02.193757

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: agm005671663).

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 agm005671663
data_agm005671663
_cell_length_a     8.54552
_cell_length_b     9.95523
_cell_length_c     9.95523
_cell_angle_alpha  64.12277
_cell_angle_beta   80.46649
_cell_angle_gamma  80.46651
_cell_volume       747.30405
_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 0.02673 0.24563 0.24563 1.00000
  Cs2 Cs 0.51718 0.36376 0.36376 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Cs4 Cs 0.48282 0.63624 0.63624 1.00000
  Cs5 Cs 0.97327 0.75437 0.75437 1.00000
  Pr1 Pr 1.00000 0.72951 0.27049 1.00000
  Pr2 Pr 0.00000 0.27049 0.72951 1.00000
  Cl1 Cl 0.88280 0.06167 0.06167 1.00000
  Cl2 Cl 0.22244 0.14512 0.56313 1.00000
  Cl3 Cl 0.22244 0.56313 0.14512 1.00000
  Cl4 Cl 0.77858 0.10951 0.69525 1.00000
  Cl5 Cl 0.77858 0.69525 0.10951 1.00000
  Cl6 Cl 0.83559 0.46476 0.46476 1.00000
  Cl7 Cl 0.16441 0.53524 0.53524 1.00000
  Cl8 Cl 0.22142 0.89049 0.30475 1.00000
  Cl9 Cl 0.22142 0.30475 0.89049 1.00000
  Cl10 Cl 0.77756 0.85488 0.43687 1.00000
  Cl11 Cl 0.77756 0.43687 0.85488 1.00000
  Cl12 Cl 0.11720 0.93833 0.93833 1.00000
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