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Ba2AlCl2

Alexandria ALEX

Alex-ID: agm002955871 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ba2AlCl2
Alex-ID
agm002955871
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
338.10
ų
Cell a
9.1460
Å
Cell b
9.1460
Å
Cell c
4.0418
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2AlCl2
Al
2.00 · 20.0%
Ba
4.00 · 40.0%
Cl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4809
eV/atom
Formation energy
-1.3771
eV/atom
Corrected total energy
-33.9686
eV
Raw total energy
-33.9686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1663
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Ba2Al2Cl Ba BaCl2

Computed at

2016-12-02 13:27:35

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: agm002955871).

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 agm002955871
data_agm002955871
_cell_length_a     9.14603
_cell_length_b     9.14603
_cell_length_c     4.04183
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       338.09823
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Ba1 Ba 0.31966 0.81966 0.00000 1.00000
  Ba2 Ba 0.81966 0.68034 0.00000 1.00000
  Ba3 Ba 0.68034 0.18034 0.00000 1.00000
  Ba4 Ba 0.18034 0.31966 0.00000 1.00000
  Cl1 Cl 0.12511 0.62511 0.50000 1.00000
  Cl2 Cl 0.62511 0.87489 0.50000 1.00000
  Cl3 Cl 0.87489 0.37489 0.50000 1.00000
  Cl4 Cl 0.37489 0.12511 0.50000 1.00000
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