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Sr8Zn4Cl

Alexandria ALEX

Alex-ID: agm097906370 · Space group: P-1 (#2)

Basic Information

Formula
Sr8Zn4Cl
Alex-ID
agm097906370
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
488.12
ų
Cell a
4.3928
Å
Cell b
12.1044
Å
Cell c
10.5374
Å
α angle
63.72
°
β angle
77.00
°
γ angle
80.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Zn4Cl
Sr
8.00 · 61.5%
Zn
4.00 · 30.8%
Cl
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-0.3840
eV/atom
Corrected total energy
-24.8753
eV
Raw total energy
-24.8753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_951_spg8

Decomposition

Sr2Zn SrZn SrCl2

Computed at

2025-06-12 23:41:48

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: agm097906370).

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 agm097906370
data_agm097906370
_cell_length_a     4.39278
_cell_length_b     12.10440
_cell_length_c     10.53735
_cell_angle_alpha  63.71908
_cell_angle_beta   77.00001
_cell_angle_gamma  80.48928
_cell_volume       488.11777
_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 0.55569 0.39058 0.04188 1.00000
  Sr2 Sr 0.31385 0.62136 0.32976 1.00000
  Sr3 Sr 0.60937 0.76319 0.59277 1.00000
  Sr4 Sr 0.36770 0.99413 0.88139 1.00000
  Sr5 Sr 0.17577 0.01413 0.26373 1.00000
  Sr6 Sr 0.46109 0.19222 0.46176 1.00000
  Sr7 Sr 0.74683 0.37071 0.65937 1.00000
  Sr8 Sr 0.96184 0.69244 0.96124 1.00000
  Zn1 Zn 0.79923 0.84614 0.17288 1.00000
  Zn2 Zn 0.12411 0.53861 0.75005 1.00000
  Zn3 Zn 0.93345 0.42090 0.28442 1.00000
  Zn4 Zn 0.98895 0.96332 0.63911 1.00000
  Cl1 Cl 0.46212 0.19228 0.96165 1.00000
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