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Al2ZnIn4

Alexandria ALEX

Alex-ID: agm096412031 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Al2ZnIn4
Alex-ID
agm096412031
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
171.81
ų
Cell a
5.0810
Å
Cell b
4.2979
Å
Cell c
7.8677
Å
α angle
90.00
°
β angle
89.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2ZnIn4
Al
2.00 · 28.6%
Zn
1.00 · 14.3%
In
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2021
eV/atom
Formation energy
0.1892
eV/atom
Corrected total energy
-18.5237
eV
Raw total energy
-18.5237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
2.9851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_4386_spg1

Decomposition

Al6Zn Al3Zn4 In

Computed at

2025-04-10 13:36:53

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: agm096412031).

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 agm096412031
data_agm096412031
_cell_length_a     5.08101
_cell_length_b     4.29793
_cell_length_c     7.86771
_cell_angle_alpha  90.00000
_cell_angle_beta   89.84427
_cell_angle_gamma  90.00000
_cell_volume       171.81276
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  In1 In 0.73055 0.50000 0.80989 1.00000
  In2 In 0.70918 0.00000 0.34289 1.00000
  In3 In 0.29082 0.00000 0.65711 1.00000
  In4 In 0.26945 0.50000 0.19011 1.00000
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