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Ba2Cl

Alexandria ALEX

Alex-ID: agm005442776 · Space group: I4/mcm (#140)

Basic Information

Formula
Ba2Cl
Alex-ID
agm005442776
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
248.36
ų
Cell a
6.8810
Å
Cell b
6.8810
Å
Cell c
6.8810
Å
α angle
106.32
°
β angle
106.32
°
γ angle
115.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Cl
Ba
4.00 · 66.7%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2228
eV/atom
Formation energy
-1.2538
eV/atom
Corrected total energy
-17.7216
eV
Raw total energy
-17.7216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0404
eV
DOS at Fermi level
5.6232
Total magnetisation
2.0869
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

BaCl2 Ba

Computed at

2023-03-19 08:41:08.852774

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: agm005442776).

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 agm005442776
data_agm005442776
_cell_length_a     6.88100
_cell_length_b     6.88100
_cell_length_c     6.88100
_cell_angle_alpha  106.32266
_cell_angle_beta   106.32266
_cell_angle_gamma  115.97044
_cell_volume       248.35592
_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 0.17151 0.32849 0.50000 1.00000
  Ba2 Ba 0.82849 0.67151 0.50000 1.00000
  Ba3 Ba 0.67151 0.17151 0.84301 1.00000
  Ba4 Ba 0.32849 0.82849 0.15699 1.00000
  Cl1 Cl 0.75000 0.75000 0.00000 1.00000
  Cl2 Cl 0.25000 0.25000 0.00000 1.00000
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