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SrZnIn2

Alexandria ALEX

Alex-ID: agm005752218 · Space group: Cmcm (#63)

Basic Information

Formula
SrZnIn2
Alex-ID
agm005752218
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
217.53
ų
Cell a
4.7483
Å
Cell b
4.4628
Å
Cell c
10.5049
Å
α angle
102.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrZnIn2
Sr
2.00 · 25.0%
Zn
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.3143
eV/atom
Corrected total energy
-19.5282
eV
Raw total energy
-19.5282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0370
eV
DOS at Fermi level
3.4774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_931_spg63

Decomposition

SrZnIn3 SrZn11 SrIn2

Computed at

2023-07-13 18:38:12.966302

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: agm005752218).

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 agm005752218
data_agm005752218
_cell_length_a     4.74830
_cell_length_b     4.46276
_cell_length_c     10.50494
_cell_angle_alpha  102.26378
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.52517
_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 0.25000 0.89096 0.78192 1.00000
  Sr2 Sr 0.75000 0.10904 0.21808 1.00000
  Zn1 Zn 0.75000 0.33207 0.66414 1.00000
  Zn2 Zn 0.25000 0.66793 0.33586 1.00000
  In1 In 0.25000 0.25150 0.50301 1.00000
  In2 In 0.75000 0.74850 0.49699 1.00000
  In3 In 0.75000 0.46311 0.92621 1.00000
  In4 In 0.25000 0.53689 0.07379 1.00000
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