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Cs3PrCl6

Alexandria ALEX

Alex-ID: agm003573151 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Cs3PrCl6
Alex-ID
agm003573151
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
832.83
ų
Cell a
8.2236
Å
Cell b
8.6610
Å
Cell c
11.6953
Å
α angle
90.00
°
β angle
88.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3PrCl6
Cs
6.00 · 30.0%
Pr
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-2.5075
eV/atom
Corrected total energy
-79.9024
eV
Raw total energy
-79.9024
eV

Electronic Structure

Indirect band gap
5.2009
eV
Direct band gap
5.2567
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C6_308_spg14

Decomposition

Cs3PrCl6

Computed at

2022-03-28 18:00:25.847711

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: agm003573151).

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 agm003573151
data_agm003573151
_cell_length_a     8.22364
_cell_length_b     8.66095
_cell_length_c     11.69533
_cell_angle_alpha  90.00000
_cell_angle_beta   88.87876
_cell_angle_gamma  90.00000
_cell_volume       832.83499
_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 0.52424 0.93620 0.75661 1.00000
  Cs2 Cs 0.50000 0.50000 0.00000 1.00000
  Cs3 Cs 0.47576 0.06380 0.24339 1.00000
  Cs4 Cs 0.02424 0.56380 0.25661 1.00000
  Cs5 Cs 0.00000 0.00000 0.50000 1.00000
  Cs6 Cs 0.97576 0.43620 0.74339 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.72890 0.17609 0.95016 1.00000
  Cl2 Cl 0.66643 0.23754 0.57230 1.00000
  Cl3 Cl 0.61787 0.44653 0.27924 1.00000
  Cl4 Cl 0.38213 0.55347 0.72076 1.00000
  Cl5 Cl 0.33357 0.76246 0.42770 1.00000
  Cl6 Cl 0.27110 0.82391 0.04984 1.00000
  Cl7 Cl 0.22890 0.32391 0.45016 1.00000
  Cl8 Cl 0.16643 0.26246 0.07230 1.00000
  Cl9 Cl 0.11787 0.05347 0.77924 1.00000
  Cl10 Cl 0.88213 0.94653 0.22076 1.00000
  Cl11 Cl 0.83357 0.73754 0.92770 1.00000
  Cl12 Cl 0.77110 0.67609 0.54984 1.00000
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