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CsPrPbCl6

Alexandria ALEX

Alex-ID: agm062124359 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CsPrPbCl6
Alex-ID
agm062124359
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
367.01
ų
Cell a
7.5478
Å
Cell b
7.5478
Å
Cell c
7.4387
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPrPbCl6
Cs
1.00 · 11.1%
Pr
1.00 · 11.1%
Pb
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-2.2728
eV/atom
Corrected total energy
-37.3271
eV
Raw total energy
-37.3271
eV

Electronic Structure

Indirect band gap
4.5564
eV
Direct band gap
4.5592
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

CsPbCl3 CsPr2Cl7 PbCl2

Computed at

2024-12-17 00:21:58

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: agm062124359).

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 agm062124359
data_agm062124359
_cell_length_a     7.54785
_cell_length_b     7.54785
_cell_length_c     7.43871
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       367.00676
_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 0.33333 0.66667 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.66667 0.33333 0.50000 1.00000
  Cl1 Cl 0.71833 0.68035 0.28618 1.00000
  Cl2 Cl 0.31965 0.28167 0.71382 1.00000
  Cl3 Cl 0.71833 0.03798 0.71382 1.00000
  Cl4 Cl 0.96202 0.68035 0.71382 1.00000
  Cl5 Cl 0.96202 0.28167 0.28618 1.00000
  Cl6 Cl 0.31965 0.03798 0.28618 1.00000
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