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ZnIn3

Alexandria ALEX

Alex-ID: agm005497785 · Space group: I4/mmm (#139)

Basic Information

Formula
ZnIn3
Alex-ID
agm005497785
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
195.06
ų
Cell a
10.2977
Å
Cell b
10.2977
Å
Cell c
10.2977
Å
α angle
154.98
°
β angle
154.98
°
γ angle
35.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnIn3
Zn
2.00 · 25.0%
In
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1182
eV/atom
Formation energy
0.1182
eV/atom
Corrected total energy
-18.2288
eV
Raw total energy
-18.2288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

In Zn

Computed at

2023-03-19 05:11:55.068025

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: agm005497785).

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 agm005497785
data_agm005497785
_cell_length_a     10.29767
_cell_length_b     10.29767
_cell_length_c     10.29767
_cell_angle_alpha  154.98207
_cell_angle_beta   154.98207
_cell_angle_gamma  35.67373
_cell_volume       195.06039
_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
  Zn1 Zn 0.62493 0.62493 0.00000 1.00000
  Zn2 Zn 0.37507 0.37507 0.00000 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  In3 In 0.75000 0.25000 0.50000 1.00000
  In4 In 0.25000 0.75000 0.50000 1.00000
  In5 In 0.87488 0.87488 0.00000 1.00000
  In6 In 0.12512 0.12512 0.00000 1.00000
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