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Pr6S5Cl

Alexandria ALEX

Alex-ID: agm006124663 · Space group: C2/m (#12)

Basic Information

Formula
Pr6S5Cl
Alex-ID
agm006124663
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.37
ų
Cell a
7.1150
Å
Cell b
7.1150
Å
Cell c
7.1265
Å
α angle
99.57
°
β angle
99.57
°
γ angle
119.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6S5Cl
Pr
6.00 · 50.0%
S
5.00 · 41.7%
Cl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-2.2496
eV/atom
Corrected total energy
-77.5903
eV
Raw total energy
-74.2730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Pr8S7 Pr2SCl2 PrS

Computed at

2023-09-09 07:53:48.013048

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: agm006124663).

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 agm006124663
data_agm006124663
_cell_length_a     7.11495
_cell_length_b     7.11495
_cell_length_c     7.12647
_cell_angle_alpha  99.57052
_cell_angle_beta   99.57053
_cell_angle_gamma  119.79365
_cell_volume       295.37333
_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 0.43601 0.08729 0.26229 1.00000
  Pr2 Pr 0.91271 0.56399 0.73771 1.00000
  Pr3 Pr 0.26292 0.26292 0.74148 1.00000
  Pr4 Pr 0.73708 0.73708 0.25852 1.00000
  Pr5 Pr 0.08729 0.43601 0.26229 1.00000
  Pr6 Pr 0.56399 0.91271 0.73771 1.00000
  S1 S 0.83894 0.16106 0.50000 1.00000
  S2 S 0.66763 0.33237 0.00000 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
  S4 S 0.33237 0.66763 1.00000 1.00000
  S5 S 0.16106 0.83894 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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