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Ba4Se3Cl

Alexandria ALEX

Alex-ID: agm006014747 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba4Se3Cl
Alex-ID
agm006014747
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
289.11
ų
Cell a
6.6127
Å
Cell b
6.6127
Å
Cell c
8.0979
Å
α angle
114.10
°
β angle
114.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Se3Cl
Ba
4.00 · 50.0%
Se
3.00 · 37.5%
Cl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-2.0798
eV/atom
Corrected total energy
-36.0551
eV
Raw total energy
-36.0551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_3_spg139

Decomposition

Ba6Se5Cl Ba BaCl2

Computed at

2023-09-22 18:05:56.905580

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: agm006014747).

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 agm006014747
data_agm006014747
_cell_length_a     6.61274
_cell_length_b     6.61274
_cell_length_c     8.09795
_cell_angle_alpha  114.09905
_cell_angle_beta   114.09904
_cell_angle_gamma  89.99751
_cell_volume       289.10915
_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 1.00000 0.50000 1.00000 1.00000
  Ba2 Ba 0.50000 1.00000 1.00000 1.00000
  Ba3 Ba 0.25497 0.25497 0.50993 1.00000
  Ba4 Ba 0.74504 0.74504 0.49007 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.75000 0.25000 0.50000 1.00000
  Se3 Se 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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