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Sr(AlCl4)2

Alexandria ALEX

Alex-ID: agm049124249 · Space group: P-1 (#2)

Basic Information

Formula
Sr(AlCl4)2
Alex-ID
agm049124249
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
368.90
ų
Cell a
6.9245
Å
Cell b
6.9259
Å
Cell c
9.4468
Å
α angle
59.58
°
β angle
86.40
°
γ angle
71.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(AlCl4)2
Sr
1.00 · 9.1%
Al
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-2.2375
eV/atom
Corrected total energy
-43.8241
eV
Raw total energy
-43.8241
eV

Electronic Structure

Indirect band gap
5.1671
eV
Direct band gap
5.1671
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_2534_spg2

Decomposition

Sr(AlCl4)2

Computed at

2025-01-19 14:43:27

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: agm049124249).

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 agm049124249
data_agm049124249
_cell_length_a     6.92450
_cell_length_b     6.92595
_cell_length_c     9.44683
_cell_angle_alpha  59.58331
_cell_angle_beta   86.40009
_cell_angle_gamma  71.90387
_cell_volume       368.90218
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.64471 0.79742 0.82448 1.00000
  Al2 Al 0.35529 0.20258 0.17552 1.00000
  Cl1 Cl 0.21067 0.93633 0.31355 1.00000
  Cl2 Cl 0.26053 0.33279 0.92107 1.00000
  Cl3 Cl 0.78933 0.06367 0.68645 1.00000
  Cl4 Cl 0.26167 0.48068 0.23391 1.00000
  Cl5 Cl 0.73947 0.66721 0.07893 1.00000
  Cl6 Cl 0.31513 0.94478 0.76669 1.00000
  Cl7 Cl 0.68487 0.05522 0.23331 1.00000
  Cl8 Cl 0.73833 0.51932 0.76609 1.00000
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