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Ba2Cl

Alexandria ALEX

Alex-ID: agm005474996 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ba2Cl
Alex-ID
agm005474996
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
250.28
ų
Cell a
16.1363
Å
Cell b
16.1363
Å
Cell c
16.1363
Å
α angle
165.87
°
β angle
165.87
°
γ angle
20.03
°

Composition

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

Energy & Stability

Energy above hull
0.3356
eV/atom
Formation energy
-1.1410
eV/atom
Corrected total energy
-17.0449
eV
Raw total energy
-17.0449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
6.3230
Total magnetisation
0.6322
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

BaCl2 Ba

Computed at

2023-03-22 18:18:21.767596

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: agm005474996).

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 agm005474996
data_agm005474996
_cell_length_a     16.13627
_cell_length_b     16.13627
_cell_length_c     16.13627
_cell_angle_alpha  165.87236
_cell_angle_beta   165.87236
_cell_angle_gamma  20.03078
_cell_volume       250.28361
_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 0.56750 0.56750 0.00000 1.00000
  Ba2 Ba 0.18250 0.68250 0.50000 1.00000
  Ba3 Ba 0.43250 0.43250 0.00000 1.00000
  Ba4 Ba 0.31750 0.81750 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.75000 0.25000 0.50000 1.00000
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