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Pr6CS5

Alexandria ALEX

Alex-ID: agm006124115 · Space group: C2/m (#12)

Basic Information

Formula
Pr6CS5
Alex-ID
agm006124115
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.74
ų
Cell a
7.0648
Å
Cell b
7.0521
Å
Cell c
7.0451
Å
α angle
59.97
°
β angle
80.46
°
γ angle
70.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6CS5
Pr
6.00 · 50.0%
C
1.00 · 8.3%
S
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0126
eV/atom
Corrected total energy
-82.7157
eV
Raw total energy
-79.3984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
4.8764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Pr6CS5

Computed at

2023-08-21 03:55:25.660752

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: agm006124115).

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 agm006124115
data_agm006124115
_cell_length_a     7.06478
_cell_length_b     7.05208
_cell_length_c     7.04514
_cell_angle_alpha  59.96742
_cell_angle_beta   80.46370
_cell_angle_gamma  70.66938
_cell_volume       286.74320
_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 0.76724 0.07730 0.30938 1.00000
  Pr2 Pr 0.23276 0.61332 0.30938 1.00000
  Pr3 Pr 0.23300 0.23132 1.00000 1.00000
  Pr4 Pr 0.76700 0.76868 0.00000 1.00000
  Pr5 Pr 0.76724 0.38668 0.69062 1.00000
  Pr6 Pr 0.23276 0.92270 0.69062 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.17049 0.65902 1.00000
  S2 S 1.00000 0.33368 0.33264 1.00000
  S3 S 0.50000 0.50000 0.00000 1.00000
  S4 S 0.00000 0.66632 0.66736 1.00000
  S5 S 0.50000 0.82951 0.34098 1.00000
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