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Sr2ZnCl6

Alexandria ALEX

Alex-ID: agm003486501 · Space group: P2_1/c (#14)

Basic Information

Formula
Sr2ZnCl6
Alex-ID
agm003486501
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
470.47
ų
Cell a
6.6474
Å
Cell b
7.6019
Å
Cell c
9.3136
Å
α angle
90.00
°
β angle
91.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ZnCl6
Sr
4.00 · 22.2%
Zn
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
-2.3986
eV/atom
Corrected total energy
-67.5359
eV
Raw total energy
-67.5359
eV

Electronic Structure

Indirect band gap
4.4819
eV
Direct band gap
4.4819
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

ZnCl2 SrCl2

Computed at

2022-02-24 02:59:26.128614

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: agm003486501).

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 agm003486501
data_agm003486501
_cell_length_a     6.64745
_cell_length_b     7.60191
_cell_length_c     9.31361
_cell_angle_alpha  90.00000
_cell_angle_beta   91.57841
_cell_angle_gamma  90.00000
_cell_volume       470.46931
_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 0.96509 0.39099 0.74522 1.00000
  Sr2 Sr 0.53491 0.89099 0.75478 1.00000
  Sr3 Sr 0.46509 0.10901 0.24522 1.00000
  Sr4 Sr 0.03491 0.60901 0.25478 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.88313 0.97041 0.25403 1.00000
  Cl2 Cl 0.84136 0.69812 0.55754 1.00000
  Cl3 Cl 0.81310 0.66107 0.94370 1.00000
  Cl4 Cl 0.68690 0.16107 0.55630 1.00000
  Cl5 Cl 0.65864 0.19812 0.94246 1.00000
  Cl6 Cl 0.61687 0.47041 0.24597 1.00000
  Cl7 Cl 0.11687 0.02959 0.74597 1.00000
  Cl8 Cl 0.15864 0.30188 0.44246 1.00000
  Cl9 Cl 0.18690 0.33893 0.05630 1.00000
  Cl10 Cl 0.31310 0.83893 0.44370 1.00000
  Cl11 Cl 0.34136 0.80188 0.05754 1.00000
  Cl12 Cl 0.38313 0.52959 0.75403 1.00000
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