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Pr6C3S2

Alexandria ALEX

Alex-ID: agm005602502 · Space group: C2/m (#12)

Basic Information

Formula
Pr6C3S2
Alex-ID
agm005602502
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.56
ų
Cell a
6.7195
Å
Cell b
6.7232
Å
Cell c
7.1078
Å
α angle
80.81
°
β angle
71.37
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6C3S2
Pr
6.00 · 54.5%
C
3.00 · 27.3%
S
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-0.9151
eV/atom
Corrected total energy
-74.6959
eV
Raw total energy
-73.3689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
4.6990
Total magnetisation
0.9167
μB

Additional Information

Prototype ID

A2B3C6_107_spg12

Decomposition

PrC Pr3CS2 Pr

Computed at

2023-06-12 09:17:37.698270

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: agm005602502).

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 agm005602502
data_agm005602502
_cell_length_a     6.71950
_cell_length_b     6.72315
_cell_length_c     7.10785
_cell_angle_alpha  80.81258
_cell_angle_beta   71.36713
_cell_angle_gamma  60.01799
_cell_volume       263.55762
_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 0.40521 0.65902 0.78562 1.00000
  Pr2 Pr 0.74500 0.00000 0.79171 1.00000
  Pr3 Pr 0.06423 0.34098 0.78562 1.00000
  Pr4 Pr 0.25500 1.00000 0.20829 1.00000
  Pr5 Pr 0.59479 0.34098 0.21438 1.00000
  Pr6 Pr 0.93577 0.65902 0.21438 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.32774 0.34452 1.00000 1.00000
  C3 C 0.67226 0.65548 0.00000 1.00000
  S1 S 0.16509 0.66981 0.50000 1.00000
  S2 S 0.83491 0.33019 0.50000 1.00000
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