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SrZnCl4

Alexandria ALEX

Alex-ID: agm005755380 · Space group: I4_1/amd (#141)

Basic Information

Formula
SrZnCl4
Alex-ID
agm005755380
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
357.49
ų
Cell a
7.7771
Å
Cell b
7.7773
Å
Cell c
7.7772
Å
α angle
74.11
°
β angle
74.11
°
γ angle
116.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrZnCl4
Sr
2.00 · 16.7%
Zn
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-2.1994
eV/atom
Corrected total energy
-42.3596
eV
Raw total energy
-42.3596
eV

Electronic Structure

Indirect band gap
4.5942
eV
Direct band gap
4.5942
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_1184_spg141

Decomposition

ZnCl2 SrCl2

Computed at

2023-08-05 00:15:53.761596

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: agm005755380).

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 agm005755380
data_agm005755380
_cell_length_a     7.77715
_cell_length_b     7.77730
_cell_length_c     7.77722
_cell_angle_alpha  74.11105
_cell_angle_beta   74.11273
_cell_angle_gamma  116.90298
_cell_volume       357.49377
_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 0.87500 0.62499 0.25004 1.00000
  Sr2 Sr 0.12497 0.37497 0.74996 1.00000
  Zn1 Zn 0.62498 0.87497 0.75002 1.00000
  Zn2 Zn 0.37501 0.12500 0.24998 1.00000
  Cl1 Cl 0.25616 0.68965 0.93346 1.00000
  Cl2 Cl 0.62304 0.68962 0.56654 1.00000
  Cl3 Cl 0.18962 0.12310 0.06654 1.00000
  Cl4 Cl 0.74384 0.31035 0.06655 1.00000
  Cl5 Cl 0.18958 0.75616 0.43345 1.00000
  Cl6 Cl 0.81039 0.87689 0.93346 1.00000
  Cl7 Cl 0.37697 0.31037 0.43345 1.00000
  Cl8 Cl 0.81042 0.24382 0.56655 1.00000
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