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Pr4I8Cl

Alexandria ALEX

Alex-ID: agm097806955 · Space group: Pm (#6)

Basic Information

Formula
Pr4I8Cl
Alex-ID
agm097806955
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
628.42
ų
Cell a
4.2876
Å
Cell b
12.0403
Å
Cell c
13.5722
Å
α angle
116.24
°
β angle
89.98
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4I8Cl
Pr
4.00 · 30.8%
I
8.00 · 61.5%
Cl
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1175
eV/atom
Formation energy
-1.3819
eV/atom
Corrected total energy
-50.7553
eV
Raw total energy
-50.7553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
5.2774
Total magnetisation
1.6642
μB

Additional Information

Prototype ID

AB4C8_1197_spg8

Decomposition

Pr2I5 PrI2 PrCl3

Computed at

2025-06-13 00:16:51

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: agm097806955).

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 agm097806955
data_agm097806955
_cell_length_a     4.28757
_cell_length_b     12.04028
_cell_length_c     13.57220
_cell_angle_alpha  116.24438
_cell_angle_beta   89.98035
_cell_angle_gamma  90.02818
_cell_volume       628.42023
_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 0.19230 0.99620 0.11705 1.00000
  Pr2 Pr 0.19203 0.66446 0.14535 1.00000
  Pr3 Pr 0.19241 0.49923 0.54444 1.00000
  Pr4 Pr 0.69207 0.78738 0.42584 1.00000
  I1 I 0.69229 0.89843 0.24477 1.00000
  I2 I 0.69203 0.45674 0.02610 1.00000
  I3 I 0.69244 0.39511 0.65166 1.00000
  I4 I 0.69242 0.72561 0.63833 1.00000
  I5 I 0.19279 0.22914 0.34692 1.00000
  I6 I 0.19198 0.55594 0.33024 1.00000
  I7 I 0.19275 0.72570 0.93802 1.00000
  I8 I 0.19213 0.99080 0.55627 1.00000
  Cl1 Cl 0.69236 0.07526 0.03503 1.00000
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