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Ba5Cl

Alexandria ALEX

Alex-ID: agm005447495 · Space group: F-43m (#216)

Basic Information

Formula
Ba5Cl
Alex-ID
agm005447495
Elements
2
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
389.53
ų
Cell a
8.1976
Å
Cell b
8.1976
Å
Cell c
8.1976
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Cl
Ba
5.00 · 83.3%
Cl
1.00 · 16.7%

Energy & Stability

Energy above hull
0.6448
eV/atom
Formation energy
-0.0936
eV/atom
Corrected total energy
-11.4290
eV
Raw total energy
-11.4290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7290
Total magnetisation
1.0762
μB

Additional Information

Prototype ID

AB5_3_spg216

Decomposition

BaCl2 Ba

Computed at

2023-03-19 08:40:27.631349

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: agm005447495).

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 agm005447495
data_agm005447495
_cell_length_a     8.19760
_cell_length_b     8.19760
_cell_length_c     8.19760
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       389.53313
_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 0.25000 0.25000 0.25000 1.00000
  Ba2 Ba 0.62413 0.62413 0.62413 1.00000
  Ba3 Ba 0.62413 0.62413 0.12761 1.00000
  Ba4 Ba 0.12761 0.62413 0.62413 1.00000
  Ba5 Ba 0.62413 0.12761 0.62413 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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