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Pr8CS7

Alexandria ALEX

Alex-ID: agm045279249 · Space group: Fm-3m (#225)

Basic Information

Formula
Pr8CS7
Alex-ID
agm045279249
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
385.26
ų
Cell a
8.1675
Å
Cell b
8.1675
Å
Cell c
8.1675
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8CS7
Pr
8.00 · 50.0%
C
1.00 · 6.3%
S
7.00 · 43.8%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-2.0938
eV/atom
Corrected total energy
-109.8884
eV
Raw total energy
-105.2441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

Pr6CS5 PrS

Computed at

2025-02-27 03:07:54

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: agm045279249).

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 agm045279249
data_agm045279249
_cell_length_a     8.16754
_cell_length_b     8.16754
_cell_length_c     8.16754
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       385.26444
_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 0.73199 0.26801 0.73199 1.00000
  Pr2 Pr 0.73199 0.73199 0.26801 1.00000
  Pr3 Pr 0.25000 0.25000 0.25000 1.00000
  Pr4 Pr 0.73199 0.26801 0.26801 1.00000
  Pr5 Pr 0.26801 0.73199 0.73199 1.00000
  Pr6 Pr 0.75000 0.75000 0.75000 1.00000
  Pr7 Pr 0.26801 0.26801 0.73199 1.00000
  Pr8 Pr 0.26801 0.73199 0.26801 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.50000 0.50000 1.00000
  S3 S 0.00000 0.00000 0.50000 1.00000
  S4 S 0.00000 0.50000 0.00000 1.00000
  S5 S 0.50000 0.50000 0.00000 1.00000
  S6 S 0.50000 0.00000 0.50000 1.00000
  S7 S 0.50000 0.00000 0.00000 1.00000
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