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Al2ZnO4

Alexandria ALEX

Alex-ID: agm005273675 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Al2ZnO4
Alex-ID
agm005273675
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
137.04
ų
Cell a
5.7972
Å
Cell b
5.7972
Å
Cell c
5.7972
Å
α angle
121.03
°
β angle
119.63
°
γ angle
89.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2ZnO4
Al
4.00 · 28.6%
Zn
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1270
eV/atom
Formation energy
-2.8933
eV/atom
Corrected total energy
-97.7109
eV
Raw total energy
-92.0926
eV

Electronic Structure

Indirect band gap
3.0722
eV
Direct band gap
3.0855
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

Al2ZnO4

Computed at

2023-05-06 18:15:42.360913

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: agm005273675).

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 agm005273675
data_agm005273675
_cell_length_a     5.79722
_cell_length_b     5.79722
_cell_length_c     5.79722
_cell_angle_alpha  121.02942
_cell_angle_beta   119.63398
_cell_angle_gamma  89.43072
_cell_volume       137.04330
_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 0.38529 0.13529 0.25000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Al3 Al 0.50000 0.50000 0.00000 1.00000
  Al4 Al 0.61471 0.86471 0.75000 1.00000
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  O1 O 0.27335 0.26825 0.00510 1.00000
  O2 O 0.25692 0.74209 0.98518 1.00000
  O3 O 0.76315 0.26825 0.49490 1.00000
  O4 O 0.25692 0.27174 0.51482 1.00000
  O5 O 0.74308 0.72826 0.48518 1.00000
  O6 O 0.23685 0.73175 0.50510 1.00000
  O7 O 0.74308 0.25791 0.01482 1.00000
  O8 O 0.72665 0.73175 0.99490 1.00000
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