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Ba6Se3SCl2

Alexandria ALEX

Alex-ID: agm004635690 · Space group: C2/m (#12)

Basic Information

Formula
Ba6Se3SCl2
Alex-ID
agm004635690
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
421.13
ų
Cell a
8.0468
Å
Cell b
8.0468
Å
Cell c
7.9671
Å
α angle
99.70
°
β angle
99.70
°
γ angle
119.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Se3SCl2
Ba
6.00 · 50.0%
Se
3.00 · 25.0%
S
1.00 · 8.3%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-2.1507
eV/atom
Corrected total energy
-54.4514
eV
Raw total energy
-53.7879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
2.9985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ba6Se5Cl Ba6S5Cl BaCl2 Ba

Computed at

2022-06-30 05:32:25.200736

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: agm004635690).

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 agm004635690
data_agm004635690
_cell_length_a     8.04677
_cell_length_b     8.04677
_cell_length_c     7.96713
_cell_angle_alpha  99.69756
_cell_angle_beta   99.69756
_cell_angle_gamma  119.90306
_cell_volume       421.13366
_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 0.91587 0.59340 0.74727 1.00000
  Ba2 Ba 0.76230 0.76230 0.25314 1.00000
  Ba3 Ba 0.08413 0.40660 0.25273 1.00000
  Ba4 Ba 0.59340 0.91587 0.74727 1.00000
  Ba5 Ba 0.23770 0.23770 0.74686 1.00000
  Ba6 Ba 0.40660 0.08413 0.25273 1.00000
  Se1 Se 0.16932 0.83068 0.50000 1.00000
  Se2 Se 0.83068 0.16932 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.33379 0.66621 0.00000 1.00000
  Cl2 Cl 0.66621 0.33379 0.00000 1.00000
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