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Pr(FeCl4)2

Alexandria ALEX

Alex-ID: agm005895656 · Space group: C2/m (#12)

Basic Information

Formula
Pr(FeCl4)2
Alex-ID
agm005895656
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.43
ų
Cell a
6.4834
Å
Cell b
7.9176
Å
Cell c
7.9176
Å
α angle
70.62
°
β angle
85.25
°
γ angle
85.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(FeCl4)2
Pr
1.00 · 9.1%
Fe
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-1.6977
eV/atom
Corrected total energy
-50.4151
eV
Raw total energy
-50.4151
eV

Electronic Structure

Indirect band gap
0.0971
eV
Direct band gap
0.1048
eV
DOS at Fermi level
5.5245
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB2C8_39_spg12

Decomposition

FeCl2 Fe3Cl8 PrCl3

Computed at

2023-09-25 15:37:35

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: agm005895656).

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 agm005895656
data_agm005895656
_cell_length_a     6.48342
_cell_length_b     7.91764
_cell_length_c     7.91764
_cell_angle_alpha  70.61735
_cell_angle_beta   85.25471
_cell_angle_gamma  85.25470
_cell_volume       381.42838
_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
  Fe1 Fe 0.64469 0.80462 0.80462 1.00000
  Fe2 Fe 0.35531 0.19538 0.19538 1.00000
  Cl1 Cl 0.23932 0.29704 0.90870 1.00000
  Cl2 Cl 0.76068 0.09130 0.70296 1.00000
  Cl3 Cl 0.29043 0.82358 0.82358 1.00000
  Cl4 Cl 0.70957 0.17642 0.17642 1.00000
  Cl5 Cl 0.23932 0.90870 0.29704 1.00000
  Cl6 Cl 0.76068 0.70296 0.09130 1.00000
  Cl7 Cl 0.77313 0.64484 0.64484 1.00000
  Cl8 Cl 0.22687 0.35516 0.35516 1.00000
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