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Ba2SrCl6

Alexandria ALEX

Alex-ID: agm083286133 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2SrCl6
Alex-ID
agm083286133
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
291.10
ų
Cell a
11.5952
Å
Cell b
11.5952
Å
Cell c
11.5952
Å
α angle
154.38
°
β angle
154.38
°
γ angle
36.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SrCl6
Ba
2.00 · 22.2%
Sr
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-2.9224
eV/atom
Corrected total energy
-39.3601
eV
Raw total energy
-39.3601
eV

Electronic Structure

Indirect band gap
5.2138
eV
Direct band gap
5.4049
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_298_spg1

Decomposition

SrCl2 BaCl2

Computed at

2025-03-11 03:15:47

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: agm083286133).

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 agm083286133
data_agm083286133
_cell_length_a     11.59522
_cell_length_b     11.59522
_cell_length_c     11.59522
_cell_angle_alpha  154.37973
_cell_angle_beta   154.37973
_cell_angle_gamma  36.54791
_cell_volume       291.09675
_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 0.33558 0.33558 0.00000 1.00000
  Ba2 Ba 0.66442 0.66442 0.00000 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.07881 0.57881 0.50000 1.00000
  Cl2 Cl 0.42119 0.92119 0.50000 1.00000
  Cl3 Cl 0.57881 0.07881 0.50000 1.00000
  Cl4 Cl 0.92119 0.42119 0.50000 1.00000
  Cl5 Cl 0.75000 0.25000 0.50000 1.00000
  Cl6 Cl 0.25000 0.75000 0.50000 1.00000
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