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Pr8Si3Cl4

Alexandria ALEX

Alex-ID: agm005705286 · Space group: R-3m (#166)

Basic Information

Formula
Pr8Si3Cl4
Alex-ID
agm005705286
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
463.86
ų
Cell a
8.4491
Å
Cell b
8.4491
Å
Cell c
8.9493
Å
α angle
61.83
°
β angle
61.83
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Si3Cl4
Pr
8.00 · 53.3%
Si
3.00 · 20.0%
Cl
4.00 · 26.7%

Energy & Stability

Energy above hull
0.1537
eV/atom
Formation energy
-1.1862
eV/atom
Corrected total energy
-77.3492
eV
Raw total energy
-77.3492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
8.6234
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

Pr3Si2 Pr3SiCl3 Pr

Computed at

2023-06-29 18:53:19.043561

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: agm005705286).

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 agm005705286
data_agm005705286
_cell_length_a     8.44906
_cell_length_b     8.44906
_cell_length_c     8.94934
_cell_angle_alpha  61.83246
_cell_angle_beta   61.83246
_cell_angle_gamma  60.00002
_cell_volume       463.85562
_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 0.23718 0.23718 0.28846 1.00000
  Pr2 Pr 0.22481 0.74647 0.28224 1.00000
  Pr3 Pr 0.74647 0.74647 0.28224 1.00000
  Pr4 Pr 0.74647 0.22481 0.28224 1.00000
  Pr5 Pr 0.76282 0.76282 0.71154 1.00000
  Pr6 Pr 0.77519 0.25353 0.71776 1.00000
  Pr7 Pr 0.25353 0.25353 0.71776 1.00000
  Pr8 Pr 0.25353 0.77519 0.71776 1.00000
  Si1 Si 0.50000 0.00000 0.50000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
  Si3 Si 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.36073 0.36073 0.91782 1.00000
  Cl3 Cl 0.50000 0.50000 0.50000 1.00000
  Cl4 Cl 0.63927 0.63927 0.08218 1.00000
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