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BaSeS4

Alexandria ALEX

Alex-ID: agm005752298 · Space group: C2/c (#15)

Basic Information

Formula
BaSeS4
Alex-ID
agm005752298
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
324.23
ų
Cell a
7.5822
Å
Cell b
7.5822
Å
Cell c
13.2059
Å
α angle
95.61
°
β angle
141.28
°
γ angle
58.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSeS4
Ba
2.00 · 16.7%
Se
2.00 · 16.7%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1648
eV/atom
Formation energy
-0.9790
eV/atom
Corrected total energy
-55.5944
eV
Raw total energy
-50.2867
eV

Electronic Structure

Indirect band gap
0.6996
eV
Direct band gap
1.0534
eV
DOS at Fermi level
-0.1628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3614_spg15

Decomposition

BaS3 SeS7 Se

Computed at

2023-07-31 12:42:47.810588

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: agm005752298).

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 agm005752298
data_agm005752298
_cell_length_a     7.58222
_cell_length_b     7.58222
_cell_length_c     13.20590
_cell_angle_alpha  95.61441
_cell_angle_beta   141.27925
_cell_angle_gamma  58.04383
_cell_volume       324.22872
_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 0.35662 0.10662 0.25000 1.00000
  Ba2 Ba 0.64338 0.89338 0.75000 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.00000 1.00000
  S1 S 0.88330 0.61079 0.62204 1.00000
  S2 S 0.93556 0.96839 0.31898 1.00000
  S3 S 0.06444 0.03161 0.68102 1.00000
  S4 S 0.51125 0.73874 0.12204 1.00000
  S5 S 0.48875 0.26126 0.87796 1.00000
  S6 S 0.14941 0.61658 0.18102 1.00000
  S7 S 0.85059 0.38342 0.81898 1.00000
  S8 S 0.11670 0.38921 0.37796 1.00000
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