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HEAS Data Platform · Materials Science Database

MgAl8Zn3O16

Alexandria ALEX

Alex-ID: agm021008178 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
MgAl8Zn3O16
Alex-ID
agm021008178
Elements
4
Sites
28
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
273.27
ų
Cell a
5.7812
Å
Cell b
5.7812
Å
Cell c
8.1763
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl8Zn3O16
Mg
1.00 · 3.6%
Al
8.00 · 28.6%
Zn
3.00 · 10.7%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.1105
eV/atom
Corrected total energy
-201.8196
eV
Raw total energy
-190.5829
eV

Electronic Structure

Indirect band gap
4.0851
eV
Direct band gap
4.0868
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8D16_3_spg115

Decomposition

MgAl8Zn3O16

Computed at

2024-11-08 05:39:24.970242

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: agm021008178).

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 agm021008178
data_agm021008178
_cell_length_a     5.78122
_cell_length_b     5.78122
_cell_length_c     8.17625
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.27120
_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
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.50000 0.75021 0.37460 1.00000
  Al2 Al 0.00000 0.25114 0.87471 1.00000
  Al3 Al 0.25114 0.00000 0.12529 1.00000
  Al4 Al 0.75021 0.50000 0.62540 1.00000
  Al5 Al 0.74886 0.00000 0.12529 1.00000
  Al6 Al 0.24979 0.50000 0.62540 1.00000
  Al7 Al 0.50000 0.24979 0.37460 1.00000
  Al8 Al 0.00000 0.74886 0.87471 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.74897 1.00000
  Zn3 Zn 0.00000 0.50000 0.25103 1.00000
  O1 O 0.50000 0.27904 0.61051 1.00000
  O2 O 0.00000 0.77856 0.11053 1.00000
  O3 O 0.27904 0.50000 0.38949 1.00000
  O4 O 0.77856 0.00000 0.88947 1.00000
  O5 O 0.72096 0.50000 0.38949 1.00000
  O6 O 0.22144 0.00000 0.88947 1.00000
  O7 O 0.50000 0.72096 0.61051 1.00000
  O8 O 0.00000 0.22144 0.11053 1.00000
  O9 O 0.50000 0.22243 0.13901 1.00000
  O10 O 0.00000 0.72120 0.63927 1.00000
  O11 O 0.72120 0.00000 0.36073 1.00000
  O12 O 0.22243 0.50000 0.86099 1.00000
  O13 O 0.27880 0.00000 0.36073 1.00000
  O14 O 0.77757 0.50000 0.86099 1.00000
  O15 O 0.50000 0.77757 0.13901 1.00000
  O16 O 0.00000 0.27880 0.63927 1.00000
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