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Mg2AlZn3

Alexandria ALEX

Alex-ID: agm032897191 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Mg2AlZn3
Alex-ID
agm032897191
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
207.83
ų
Cell a
5.3784
Å
Cell b
5.3784
Å
Cell c
8.2960
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2AlZn3
Mg
4.00 · 33.3%
Al
2.00 · 16.7%
Zn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.0857
eV/atom
Corrected total energy
-22.5670
eV
Raw total energy
-22.5670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

MgAl19 Mg4Zn7 MgZn

Computed at

2024-11-15 06:11:05.659929

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: agm032897191).

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 agm032897191
data_agm032897191
_cell_length_a     5.37836
_cell_length_b     5.37836
_cell_length_c     8.29604
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       207.82665
_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 0.66667 0.33333 0.43796 1.00000
  Mg2 Mg 0.33333 0.66667 0.56204 1.00000
  Mg3 Mg 0.33333 0.66667 0.93796 1.00000
  Mg4 Mg 0.66667 0.33333 0.06204 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.17320 0.34639 0.25000 1.00000
  Zn2 Zn 0.34639 0.17320 0.75000 1.00000
  Zn3 Zn 0.82680 0.65361 0.75000 1.00000
  Zn4 Zn 0.17320 0.82680 0.25000 1.00000
  Zn5 Zn 0.82680 0.17320 0.75000 1.00000
  Zn6 Zn 0.65361 0.82680 0.25000 1.00000
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