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Pa2BiS6

Alexandria ALEX

Alex-ID: agm005757438 · Space group: C2/m (#12)

Basic Information

Formula
Pa2BiS6
Alex-ID
agm005757438
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.35
ų
Cell a
4.0775
Å
Cell b
8.0911
Å
Cell c
8.9582
Å
α angle
101.82
°
β angle
103.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2BiS6
Pa
2.00 · 22.2%
Bi
1.00 · 11.1%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-1.6652
eV/atom
Corrected total energy
-62.6295
eV
Raw total energy
-58.6487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
7.1887
Total magnetisation
1.0970
μB

Additional Information

Prototype ID

AB2C6_1923_spg12

Decomposition

PaBiS4 Pa2S5 Bi

Computed at

2023-07-09 15:51:52.731093

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: agm005757438).

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 agm005757438
data_agm005757438
_cell_length_a     4.07746
_cell_length_b     8.09115
_cell_length_c     8.95823
_cell_angle_alpha  101.81869
_cell_angle_beta   103.15475
_cell_angle_gamma  89.99999
_cell_volume       281.35093
_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
  Pa1 Pa 0.83443 0.67334 0.66885 1.00000
  Pa2 Pa 0.16557 0.32666 0.33115 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  S1 S 0.33390 0.89031 0.66781 1.00000
  S2 S 0.01242 0.24700 0.02483 1.00000
  S3 S 0.67570 0.55334 0.35141 1.00000
  S4 S 0.98758 0.75300 0.97517 1.00000
  S5 S 0.66610 0.10969 0.33219 1.00000
  S6 S 0.32430 0.44666 0.64859 1.00000
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