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BaCa4Cl

Alexandria ALEX

Alex-ID: agm005441499 · Space group: F-43m (#216)

Basic Information

Formula
BaCa4Cl
Alex-ID
agm005441499
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
288.89
ų
Cell a
7.4202
Å
Cell b
7.4202
Å
Cell c
7.4202
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa4Cl
Ba
1.00 · 16.7%
Ca
4.00 · 66.7%
Cl
1.00 · 16.7%

Energy & Stability

Energy above hull
0.5862
eV/atom
Formation energy
-0.1521
eV/atom
Corrected total energy
-12.0977
eV
Raw total energy
-12.0977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Ba Ca BaCl2

Computed at

2023-03-19 08:42:04.403064

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: agm005441499).

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 agm005441499
data_agm005441499
_cell_length_a     7.42023
_cell_length_b     7.42023
_cell_length_c     7.42023
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       288.89299
_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 0.00000 0.00000 1.00000
  Ca1 Ca 0.87911 0.37363 0.37363 1.00000
  Ca2 Ca 0.37363 0.37363 0.87911 1.00000
  Ca3 Ca 0.37363 0.87911 0.37363 1.00000
  Ca4 Ca 0.37363 0.37363 0.37363 1.00000
  Cl1 Cl 0.75000 0.75000 0.75000 1.00000
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