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Al2ZnO4

Alexandria ALEX

Alex-ID: agm095985179 · Space group: Pm (#6)

Basic Information

Formula
Al2ZnO4
Alex-ID
agm095985179
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
75.00
ų
Cell a
2.8972
Å
Cell b
4.9474
Å
Cell c
5.2448
Å
α angle
93.91
°
β angle
89.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2ZnO4
Al
2.00 · 28.6%
Zn
1.00 · 14.3%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1828
eV/atom
Formation energy
-2.8375
eV/atom
Corrected total energy
-48.4650
eV
Raw total energy
-45.6558
eV

Electronic Structure

Indirect band gap
2.9272
eV
Direct band gap
3.3001
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6204_spg47

Decomposition

Al2ZnO4

Computed at

2025-04-11 10:32:01

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: agm095985179).

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 agm095985179
data_agm095985179
_cell_length_a     2.89717
_cell_length_b     4.94744
_cell_length_c     5.24476
_cell_angle_alpha  93.90912
_cell_angle_beta   89.96120
_cell_angle_gamma  90.00160
_cell_volume       75.00121
_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 0.07118 0.03722 0.00906 1.00000
  Al2 Al 0.57116 0.51124 0.99666 1.00000
  Zn1 Zn 0.57298 0.84743 0.54585 1.00000
  O1 O 0.57101 0.86477 0.18532 1.00000
  O2 O 0.07094 0.37968 0.16854 1.00000
  O3 O 0.07140 0.69627 0.78843 1.00000
  O4 O 0.57134 0.16339 0.80614 1.00000
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