Navigation

HEAS Data Platform · Materials Science Database

Ba(PaS3)2

Alexandria ALEX

Alex-ID: agm005644148 · Space group: C2/m (#12)

Basic Information

Formula
Ba(PaS3)2
Alex-ID
agm005644148
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.94
ų
Cell a
7.0487
Å
Cell b
7.0486
Å
Cell c
8.1090
Å
α angle
76.73
°
β angle
76.73
°
γ angle
119.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(PaS3)2
Ba
1.00 · 11.1%
Pa
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-2.1517
eV/atom
Corrected total energy
-65.0497
eV
Raw total energy
-61.0690
eV

Electronic Structure

Indirect band gap
1.7428
eV
Direct band gap
1.7889
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1924_spg12

Decomposition

Ba(PaS3)2

Computed at

2023-07-09 15:48:03.527201

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: agm005644148).

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 agm005644148
data_agm005644148
_cell_length_a     7.04868
_cell_length_b     7.04856
_cell_length_c     8.10903
_cell_angle_alpha  76.72680
_cell_angle_beta   76.72612
_cell_angle_gamma  119.77048
_cell_volume       310.94460
_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 0.50000 0.00000 0.00000 1.00000
  Pa1 Pa 0.33299 0.16700 0.50001 1.00000
  Pa2 Pa 0.66701 0.83300 0.50000 1.00000
  S1 S 0.89402 0.01647 0.70099 1.00000
  S2 S 0.48354 0.60598 0.29900 1.00000
  S3 S 0.10598 0.98353 0.29901 1.00000
  S4 S 0.51646 0.39402 0.70100 1.00000
  S5 S 0.29157 0.79157 0.71789 1.00000
  S6 S 0.70843 0.20843 0.28211 1.00000
Get direct link