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SrZnIn8

Alexandria ALEX

Alex-ID: agm071551356 · Space group: P4_332 (#212)

Basic Information

Formula
SrZnIn8
Alex-ID
agm071551356
Elements
3
Sites
40
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,085.42
ų
Cell a
10.2770
Å
Cell b
10.2770
Å
Cell c
10.2770
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrZnIn8
Sr
4.00 · 10.0%
Zn
4.00 · 10.0%
In
32.00 · 80.0%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-0.0908
eV/atom
Corrected total energy
-104.1328
eV
Raw total energy
-104.1328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC8_325_spg212

Decomposition

SrZnIn3 In

Computed at

2024-09-10 18:22:24.038324

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: agm071551356).

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 agm071551356
data_agm071551356
_cell_length_a     10.27698
_cell_length_b     10.27698
_cell_length_c     10.27698
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1085.41673
_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 0.62500 0.62500 0.62500 1.00000
  Sr2 Sr 0.87500 0.37500 0.12500 1.00000
  Sr3 Sr 0.37500 0.12500 0.87500 1.00000
  Sr4 Sr 0.12500 0.87500 0.37500 1.00000
  Zn1 Zn 0.12500 0.12500 0.12500 1.00000
  Zn2 Zn 0.37500 0.87500 0.62500 1.00000
  Zn3 Zn 0.87500 0.62500 0.37500 1.00000
  Zn4 Zn 0.62500 0.37500 0.87500 1.00000
  In1 In 0.97579 0.66414 0.62499 1.00000
  In2 In 0.52421 0.33586 0.12499 1.00000
  In3 In 0.02421 0.16414 0.87501 1.00000
  In4 In 0.47579 0.83586 0.37501 1.00000
  In5 In 0.62499 0.97579 0.66414 1.00000
  In6 In 0.12499 0.52421 0.33586 1.00000
  In7 In 0.87501 0.02421 0.16414 1.00000
  In8 In 0.37501 0.47579 0.83586 1.00000
  In9 In 0.66414 0.62499 0.97579 1.00000
  In10 In 0.33586 0.12499 0.52421 1.00000
  In11 In 0.16414 0.87501 0.02421 1.00000
  In12 In 0.83586 0.37501 0.47579 1.00000
  In13 In 0.91414 0.72579 0.12501 1.00000
  In14 In 0.58586 0.27421 0.62501 1.00000
  In15 In 0.41414 0.77421 0.87499 1.00000
  In16 In 0.08586 0.22579 0.37499 1.00000
  In17 In 0.22579 0.37499 0.08586 1.00000
  In18 In 0.77421 0.87499 0.41414 1.00000
  In19 In 0.27421 0.62501 0.58586 1.00000
  In20 In 0.72579 0.12501 0.91414 1.00000
  In21 In 0.87499 0.41414 0.77421 1.00000
  In22 In 0.37499 0.08586 0.22579 1.00000
  In23 In 0.12501 0.91414 0.72579 1.00000
  In24 In 0.62501 0.58586 0.27421 1.00000
  In25 In 0.40923 0.40923 0.40923 1.00000
  In26 In 0.09077 0.59077 0.90923 1.00000
  In27 In 0.59077 0.90923 0.09077 1.00000
  In28 In 0.90923 0.09077 0.59077 1.00000
  In29 In 0.65923 0.15923 0.34077 1.00000
  In30 In 0.84077 0.84077 0.84077 1.00000
  In31 In 0.15923 0.34077 0.65923 1.00000
  In32 In 0.34077 0.65923 0.15923 1.00000
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