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Ba2SeCl2

Alexandria ALEX

Alex-ID: agm035651276 · Space group: R-3m (#166)

Basic Information

Formula
Ba2SeCl2
Alex-ID
agm035651276
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
203.25
ų
Cell a
10.6973
Å
Cell b
10.6973
Å
Cell c
10.6973
Å
α angle
25.74
°
β angle
25.74
°
γ angle
25.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SeCl2
Ba
2.00 · 40.0%
Se
1.00 · 20.0%
Cl
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
-2.5270
eV/atom
Corrected total energy
-22.4790
eV
Raw total energy
-22.4790
eV

Electronic Structure

Indirect band gap
3.2498
eV
Direct band gap
3.4459
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_37_spg166

Decomposition

BaSe BaCl2

Computed at

2025-04-16 00:13:55

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: agm035651276).

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 agm035651276
data_agm035651276
_cell_length_a     10.69728
_cell_length_b     10.69728
_cell_length_c     10.69728
_cell_angle_alpha  25.73644
_cell_angle_beta   25.73644
_cell_angle_gamma  25.73644
_cell_volume       203.24998
_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 0.89588 0.89588 0.89588 1.00000
  Ba2 Ba 0.10412 0.10412 0.10412 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.72550 0.72550 0.72550 1.00000
  Cl2 Cl 0.27450 0.27450 0.27450 1.00000
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