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Pa6CS5

Alexandria ALEX

Alex-ID: agm006137243 · Space group: C2/m (#12)

Basic Information

Formula
Pa6CS5
Alex-ID
agm006137243
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.36
ų
Cell a
6.5536
Å
Cell b
6.7363
Å
Cell c
6.7513
Å
α angle
60.07
°
β angle
80.06
°
γ angle
69.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa6CS5
C
1.00 · 8.3%
Pa
6.00 · 50.0%
S
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-1.6936
eV/atom
Corrected total energy
-107.1760
eV
Raw total energy
-103.8587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
18.2211
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Pa2CS PaS

Computed at

2023-08-21 08:53:22.345086

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: agm006137243).

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 agm006137243
data_agm006137243
_cell_length_a     6.55359
_cell_length_b     6.73627
_cell_length_c     6.75131
_cell_angle_alpha  60.07367
_cell_angle_beta   80.06143
_cell_angle_gamma  69.75990
_cell_volume       242.35863
_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
  C1 C 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.76335 0.07877 0.31437 1.00000
  Pa2 Pa 0.23665 0.60686 0.31437 1.00000
  Pa3 Pa 0.23956 0.23350 0.00000 1.00000
  Pa4 Pa 0.76044 0.76650 1.00000 1.00000
  Pa5 Pa 0.76335 0.39314 0.68563 1.00000
  Pa6 Pa 0.23665 0.92123 0.68563 1.00000
  S1 S 0.50000 0.17423 0.65154 1.00000
  S2 S 1.00000 0.33437 0.33126 1.00000
  S3 S 0.50000 0.50000 0.00000 1.00000
  S4 S 0.00000 0.66563 0.66874 1.00000
  S5 S 0.50000 0.82577 0.34846 1.00000
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