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Ba5PaS8

Alexandria ALEX

Alex-ID: agm003682002 · Space group: I-4 (#82)

Basic Information

Formula
Ba5PaS8
Alex-ID
agm003682002
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
390.00
ų
Cell a
7.9721
Å
Cell b
7.9721
Å
Cell c
7.9721
Å
α angle
109.75
°
β angle
108.92
°
γ angle
109.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5PaS8
Ba
5.00 · 35.7%
Pa
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1104
eV/atom
Formation energy
-2.1851
eV/atom
Corrected total energy
-82.7237
eV
Raw total energy
-77.4160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3413
Total magnetisation
1.0096
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

BaS2 Ba5(PaS4)3 BaS

Computed at

2022-04-11 03:20:55.852980

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: agm003682002).

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 agm003682002
data_agm003682002
_cell_length_a     7.97206
_cell_length_b     7.97206
_cell_length_c     7.97206
_cell_angle_alpha  109.74965
_cell_angle_beta   108.91579
_cell_angle_gamma  109.74965
_cell_volume       389.99566
_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
  Ba1 Ba 0.98700 0.36656 0.11483 1.00000
  Ba2 Ba 0.88517 0.87217 0.25173 1.00000
  Ba3 Ba 0.74827 0.63344 0.62044 1.00000
  Ba4 Ba 0.50000 0.00000 0.50000 1.00000
  Ba5 Ba 0.37956 0.12783 0.01300 1.00000
  Pa1 Pa 0.25000 0.50000 0.75000 1.00000
  S1 S 0.12997 0.71584 0.99257 1.00000
  S2 S 0.00743 0.13741 0.72327 1.00000
  S3 S 0.82102 0.27956 0.41517 1.00000
  S4 S 0.58483 0.40585 0.86438 1.00000
  S5 S 0.45853 0.59415 0.17898 1.00000
  S6 S 0.58586 0.86259 0.87003 1.00000
  S7 S 0.27673 0.28416 0.41414 1.00000
  S8 S 0.13562 0.72044 0.54147 1.00000
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