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BaSeCl

Alexandria ALEX

Alex-ID: agm005651193 · Space group: Immm (#71)

Basic Information

Formula
BaSeCl
Alex-ID
agm005651193
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
210.91
ų
Cell a
4.6530
Å
Cell b
5.8836
Å
Cell c
8.5685
Å
α angle
110.08
°
β angle
105.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSeCl
Ba
2.00 · 33.3%
Se
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-2.1574
eV/atom
Corrected total energy
-26.2787
eV
Raw total energy
-26.2787
eV

Electronic Structure

Indirect band gap
1.1986
eV
Direct band gap
1.5585
eV
DOS at Fermi level
-0.0010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_42_spg71

Decomposition

BaSe2 BaCl2

Computed at

2023-06-17 04:49:48.228423

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: agm005651193).

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 agm005651193
data_agm005651193
_cell_length_a     4.65302
_cell_length_b     5.88359
_cell_length_c     8.56848
_cell_angle_alpha  110.07972
_cell_angle_beta   105.75472
_cell_angle_gamma  89.99999
_cell_volume       210.90914
_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 0.13966 0.63966 0.27933 1.00000
  Ba2 Ba 0.86034 0.36034 0.72067 1.00000
  Se1 Se 0.50000 0.70647 1.00000 1.00000
  Se2 Se 0.50000 0.29353 0.00000 1.00000
  Cl1 Cl 0.77832 0.77832 0.55664 1.00000
  Cl2 Cl 0.22168 0.22168 0.44336 1.00000
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