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Pr8CSe3S4

Alexandria ALEX

Alex-ID: agm004720161 · Space group: R-3m (#166)

Basic Information

Formula
Pr8CSe3S4
Alex-ID
agm004720161
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
403.50
ų
Cell a
8.3318
Å
Cell b
8.2577
Å
Cell c
8.3316
Å
α angle
120.30
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8CSe3S4
Pr
8.00 · 50.0%
C
1.00 · 6.3%
Se
3.00 · 18.8%
S
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-1.8875
eV/atom
Corrected total energy
-104.6774
eV
Raw total energy
-102.0235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0513
eV
DOS at Fermi level
7.8929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Pr6CSe3S2 Pr5SeS4 Pr6CS5

Computed at

2023-02-03 08:32:38.953516

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: agm004720161).

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 agm004720161
data_agm004720161
_cell_length_a     8.33179
_cell_length_b     8.25767
_cell_length_c     8.33158
_cell_angle_alpha  120.29627
_cell_angle_beta   120.00086
_cell_angle_gamma  90.00000
_cell_volume       403.49942
_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 0.23048 0.73950 0.00902 1.00000
  Pr2 Pr 0.23060 0.73963 0.46120 1.00000
  Pr3 Pr 0.24397 0.23192 0.48794 1.00000
  Pr4 Pr 0.77854 0.73950 0.00902 1.00000
  Pr5 Pr 0.22146 0.26050 0.99098 1.00000
  Pr6 Pr 0.75603 0.76808 0.51206 1.00000
  Pr7 Pr 0.76940 0.26037 0.53880 1.00000
  Pr8 Pr 0.76952 0.26050 0.99098 1.00000
  C1 C 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
  Se3 Se 0.00000 0.50000 0.50000 1.00000
  S1 S 0.50000 0.00000 0.00000 1.00000
  S2 S 0.50000 0.00000 0.50000 1.00000
  S3 S 0.00000 0.00000 0.00000 1.00000
  S4 S 0.00000 0.00000 0.50000 1.00000
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