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Ba5Se4S

Alexandria ALEX

Alex-ID: agm059073772 · Space group: I4/m (#87)

Basic Information

Formula
Ba5Se4S
Alex-ID
agm059073772
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
366.14
ų
Cell a
8.1334
Å
Cell b
8.1334
Å
Cell c
8.1334
Å
α angle
99.60
°
β angle
99.60
°
γ angle
131.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Se4S
Ba
5.00 · 50.0%
Se
4.00 · 40.0%
S
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-2.1170
eV/atom
Corrected total energy
-48.8734
eV
Raw total energy
-48.2099
eV

Electronic Structure

Indirect band gap
1.9759
eV
Direct band gap
2.1773
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

BaSe BaS

Computed at

2024-11-13 20:10:11.864130

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: agm059073772).

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 agm059073772
data_agm059073772
_cell_length_a     8.13341
_cell_length_b     8.13341
_cell_length_c     8.13341
_cell_angle_alpha  99.59811
_cell_angle_beta   99.59811
_cell_angle_gamma  131.79962
_cell_volume       366.13835
_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 0.29462 0.09727 0.39189 1.00000
  Ba2 Ba 0.09727 0.70538 0.80265 1.00000
  Ba3 Ba 0.90273 0.29462 0.19735 1.00000
  Ba4 Ba 0.70538 0.90273 0.60811 1.00000
  Ba5 Ba 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.79976 0.59860 0.39835 1.00000
  Se2 Se 0.59860 0.20024 0.79884 1.00000
  Se3 Se 0.40140 0.79976 0.20116 1.00000
  Se4 Se 0.20024 0.40140 0.60165 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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