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Sr6Zn2In

Alexandria ALEX

Alex-ID: agm005702931 · Space group: Immm (#71)

Basic Information

Formula
Sr6Zn2In
Alex-ID
agm005702931
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
698.80
ų
Cell a
9.6937
Å
Cell b
9.6937
Å
Cell c
9.6937
Å
α angle
106.54
°
β angle
108.82
°
γ angle
113.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Zn2In
Sr
12.00 · 66.7%
Zn
4.00 · 22.2%
In
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.1800
eV/atom
Corrected total energy
-34.1662
eV
Raw total energy
-34.1662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
20.8128
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Sr2Zn SrZn Sr28In11

Computed at

2023-07-10 17:13:26.497885

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: agm005702931).

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 agm005702931
data_agm005702931
_cell_length_a     9.69372
_cell_length_b     9.69372
_cell_length_c     9.69372
_cell_angle_alpha  106.54000
_cell_angle_beta   108.82306
_cell_angle_gamma  113.12064
_cell_volume       698.80437
_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 0.54742 0.72554 0.82188 1.00000
  Sr2 Sr 0.45258 0.27446 0.17812 1.00000
  Sr3 Sr 0.09633 0.27446 0.82188 1.00000
  Sr4 Sr 0.90367 0.72554 0.17812 1.00000
  Sr5 Sr 0.81235 0.75173 0.56409 1.00000
  Sr6 Sr 0.18765 0.24827 0.43591 1.00000
  Sr7 Sr 0.18765 0.75173 0.93938 1.00000
  Sr8 Sr 0.81235 0.24827 0.06062 1.00000
  Sr9 Sr 0.69523 0.36254 0.66731 1.00000
  Sr10 Sr 0.30477 0.63746 0.33269 1.00000
  Sr11 Sr 0.30477 0.97209 0.66731 1.00000
  Sr12 Sr 0.69523 0.02791 0.33269 1.00000
  Zn1 Zn 0.50000 0.38706 0.88706 1.00000
  Zn2 Zn 0.50000 0.61294 0.11294 1.00000
  Zn3 Zn 0.66596 0.00000 0.66596 1.00000
  Zn4 Zn 0.33404 1.00000 0.33404 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
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