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Pr(InCl4)2

Alexandria ALEX

Alex-ID: agm003523960 · Space group: C2/m (#12)

Basic Information

Formula
Pr(InCl4)2
Alex-ID
agm003523960
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.63
ų
Cell a
7.0721
Å
Cell b
8.1245
Å
Cell c
8.1245
Å
α angle
60.52
°
β angle
80.99
°
γ angle
80.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(InCl4)2
Pr
1.00 · 9.1%
In
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1830
eV/atom
Formation energy
-1.7581
eV/atom
Corrected total energy
-39.6930
eV
Raw total energy
-39.6930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_258_spg12

Decomposition

PrIn2Cl5 InCl3 PrCl3

Computed at

2022-03-14 01:38:48.093620

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: agm003523960).

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 agm003523960
data_agm003523960
_cell_length_a     7.07213
_cell_length_b     8.12448
_cell_length_c     8.12448
_cell_angle_alpha  60.51600
_cell_angle_beta   80.99374
_cell_angle_gamma  80.99374
_cell_volume       399.62656
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  In1 In 0.65373 0.80735 0.80735 1.00000
  In2 In 0.34627 0.19265 0.19265 1.00000
  Cl1 Cl 0.21325 0.31041 0.87650 1.00000
  Cl2 Cl 0.78675 0.12350 0.68959 1.00000
  Cl3 Cl 0.28543 0.83341 0.83341 1.00000
  Cl4 Cl 0.71457 0.16659 0.16659 1.00000
  Cl5 Cl 0.21325 0.87650 0.31041 1.00000
  Cl6 Cl 0.78675 0.68959 0.12350 1.00000
  Cl7 Cl 0.76475 0.63683 0.63683 1.00000
  Cl8 Cl 0.23525 0.36317 0.36317 1.00000
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