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Mg2Al3Zn

Alexandria ALEX

Alex-ID: agm033376809 · Space group: Fmmm (#69)

Basic Information

Formula
Mg2Al3Zn
Alex-ID
agm033376809
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
220.28
ų
Cell a
9.3339
Å
Cell b
8.5638
Å
Cell c
5.5333
Å
α angle
79.77
°
β angle
64.54
°
γ angle
35.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Al3Zn
Mg
4.00 · 33.3%
Al
6.00 · 50.0%
Zn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-0.0008
eV/atom
Corrected total energy
-31.4174
eV
Raw total energy
-31.4174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
2.4293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_452_spg2

Decomposition

MgAl19 Mg6Al7 MgZn

Computed at

2025-04-14 02:45:58

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: agm033376809).

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 agm033376809
data_agm033376809
_cell_length_a     9.33385
_cell_length_b     8.56377
_cell_length_c     5.53325
_cell_angle_alpha  79.76819
_cell_angle_beta   64.54261
_cell_angle_gamma  35.68919
_cell_volume       220.28214
_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 0.25000 0.25000 0.25000 1.00000
  Mg2 Mg 0.24919 0.75081 0.75081 1.00000
  Mg3 Mg 0.75000 0.75000 0.75000 1.00000
  Mg4 Mg 0.75081 0.24919 0.24919 1.00000
  Al1 Al 0.83366 0.33667 0.66333 1.00000
  Al2 Al 0.66333 0.16634 0.83366 1.00000
  Al3 Al 0.16634 0.66333 0.33667 1.00000
  Al4 Al 0.33667 0.83366 0.16634 1.00000
  Al5 Al 0.16792 0.16792 0.83208 1.00000
  Al6 Al 0.83208 0.83208 0.16792 1.00000
  Zn1 Zn 0.66590 0.66590 0.33410 1.00000
  Zn2 Zn 0.33410 0.33410 0.66590 1.00000
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