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Ba4BiSeCl2

Alexandria ALEX

Alex-ID: agm004859664 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ba4BiSeCl2
Alex-ID
agm004859664
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
308.08
ų
Cell a
4.8585
Å
Cell b
8.0901
Å
Cell c
8.3621
Å
α angle
69.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4BiSeCl2
Ba
4.00 · 50.0%
Bi
1.00 · 12.5%
Se
1.00 · 12.5%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-1.8641
eV/atom
Corrected total energy
-32.4833
eV
Raw total energy
-32.4833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ba6Se5Cl Ba5Bi3 BaCl2 Ba

Computed at

2022-07-13 13:12:09.456189

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: agm004859664).

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 agm004859664
data_agm004859664
_cell_length_a     4.85847
_cell_length_b     8.09007
_cell_length_c     8.36207
_cell_angle_alpha  69.60968
_cell_angle_beta   89.99971
_cell_angle_gamma  89.99968
_cell_volume       308.07971
_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 0.00000 0.74870 0.74267 1.00000
  Ba2 Ba 1.00000 0.25130 0.25733 1.00000
  Ba3 Ba 0.50000 0.74251 0.25927 1.00000
  Ba4 Ba 0.50000 0.25749 0.74073 1.00000
  Bi1 Bi 0.50000 0.50000 1.00000 1.00000
  Se1 Se 0.00000 0.49999 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 1.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
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