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Pr8ReCl6

Alexandria ALEX

Alex-ID: agm072290477 · Space group: P-1 (#2)

Basic Information

Formula
Pr8ReCl6
Alex-ID
agm072290477
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
460.61
ų
Cell a
7.4195
Å
Cell b
7.7158
Å
Cell c
8.5533
Å
α angle
76.69
°
β angle
83.52
°
γ angle
75.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8ReCl6
Pr
8.00 · 53.3%
Re
1.00 · 6.7%
Cl
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1718
eV/atom
Formation energy
-1.2944
eV/atom
Corrected total energy
-77.6581
eV
Raw total energy
-77.6581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
12.2096
Total magnetisation
0.7217
μB

Additional Information

Prototype ID

AB6C8_91_spg148

Decomposition

Pr2Cl3 Pr Re

Computed at

2024-10-05 19:17:23.124243

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: agm072290477).

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 agm072290477
data_agm072290477
_cell_length_a     7.41946
_cell_length_b     7.71581
_cell_length_c     8.55328
_cell_angle_alpha  76.69110
_cell_angle_beta   83.51808
_cell_angle_gamma  75.54114
_cell_volume       460.61031
_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 0.90654 0.59579 0.76362 1.00000
  Pr2 Pr 0.09346 0.40421 0.23638 1.00000
  Pr3 Pr 0.30386 0.70633 0.91284 1.00000
  Pr4 Pr 0.69915 0.81345 0.09207 1.00000
  Pr5 Pr 0.88187 0.11799 0.68638 1.00000
  Pr6 Pr 0.69614 0.29367 0.08716 1.00000
  Pr7 Pr 0.30085 0.18655 0.90793 1.00000
  Pr8 Pr 0.11813 0.88201 0.31362 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.83569 0.67124 0.41031 1.00000
  Cl2 Cl 0.58009 0.43683 0.73351 1.00000
  Cl3 Cl 0.58756 0.91586 0.73420 1.00000
  Cl4 Cl 0.16431 0.32876 0.58969 1.00000
  Cl5 Cl 0.41991 0.56317 0.26649 1.00000
  Cl6 Cl 0.41244 0.08414 0.26580 1.00000
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