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Sr4ZnIn

Alexandria ALEX

Alex-ID: agm005807776 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sr4ZnIn
Alex-ID
agm005807776
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
235.54
ų
Cell a
4.0301
Å
Cell b
4.0301
Å
Cell c
14.5022
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4ZnIn
Sr
4.00 · 66.7%
Zn
1.00 · 16.7%
In
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-0.2097
eV/atom
Corrected total energy
-12.0639
eV
Raw total energy
-12.0639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_506_spg123

Decomposition

Sr2Zn SrZn Sr28In11

Computed at

2023-07-31 16:45:54.619265

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: agm005807776).

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 agm005807776
data_agm005807776
_cell_length_a     4.03012
_cell_length_b     4.03013
_cell_length_c     14.50224
_cell_angle_alpha  90.00046
_cell_angle_beta   90.00047
_cell_angle_gamma  89.99998
_cell_volume       235.54411
_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 0.49998 0.49998 0.87008 1.00000
  Sr2 Sr 0.50002 0.50002 0.12992 1.00000
  Sr3 Sr 0.99999 0.99999 0.63877 1.00000
  Sr4 Sr 0.00001 0.00001 0.36123 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
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