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SrZnI4

Alexandria ALEX

Alex-ID: agm005793043 · Space group: I4_1/amd (#141)

Basic Information

Formula
SrZnI4
Alex-ID
agm005793043
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
534.72
ų
Cell a
8.9001
Å
Cell b
8.8999
Å
Cell c
8.8995
Å
α angle
74.35
°
β angle
74.34
°
γ angle
117.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrZnI4
Sr
2.00 · 16.7%
Zn
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-1.0912
eV/atom
Corrected total energy
-31.4303
eV
Raw total energy
-31.4303
eV

Electronic Structure

Indirect band gap
2.6068
eV
Direct band gap
2.6068
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_19_spg141

Decomposition

ZnI2 SrI2

Computed at

2023-08-05 05:10:57.611467

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: agm005793043).

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 agm005793043
data_agm005793043
_cell_length_a     8.90012
_cell_length_b     8.89994
_cell_length_c     8.89952
_cell_angle_alpha  74.34585
_cell_angle_beta   74.34473
_cell_angle_gamma  117.41182
_cell_volume       534.71897
_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 0.62500 0.25001 1.00000
  Sr2 Sr 0.12500 0.37499 0.74999 1.00000
  Zn1 Zn 0.62498 0.87498 0.75002 1.00000
  Zn2 Zn 0.37502 0.12500 0.24998 1.00000
  I1 I 0.25256 0.68634 0.93377 1.00000
  I2 I 0.62008 0.68634 0.56622 1.00000
  I3 I 0.18633 0.12011 0.06624 1.00000
  I4 I 0.74744 0.31365 0.06624 1.00000
  I5 I 0.18629 0.75256 0.43379 1.00000
  I6 I 0.81367 0.87987 0.93376 1.00000
  I7 I 0.37992 0.31364 0.43378 1.00000
  I8 I 0.81371 0.24742 0.56621 1.00000
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