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Mg3Al2Zn3

Alexandria ALEX

Alex-ID: agm009791865 · Space group: Cmcm (#63)

Basic Information

Formula
Mg3Al2Zn3
Alex-ID
agm009791865
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
290.32
ų
Cell a
5.2215
Å
Cell b
5.2215
Å
Cell c
14.5102
Å
α angle
90.00
°
β angle
90.00
°
γ angle
132.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Al2Zn3
Mg
6.00 · 37.5%
Al
4.00 · 25.0%
Zn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0763
eV/atom
Formation energy
-0.0109
eV/atom
Corrected total energy
-32.3940
eV
Raw total energy
-32.3940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
6.8601
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_119_spg63

Decomposition

MgAl19 Mg4Zn7 MgZn

Computed at

2024-03-28 22:33:21

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: agm009791865).

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 agm009791865
data_agm009791865
_cell_length_a     5.22149
_cell_length_b     5.22149
_cell_length_c     14.51024
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  132.78901
_cell_volume       290.31994
_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 0.35310 0.64690 0.96336 1.00000
  Mg2 Mg 0.64690 0.35310 0.46336 1.00000
  Mg3 Mg 0.35310 0.64690 0.53664 1.00000
  Mg4 Mg 0.64690 0.35310 0.03664 1.00000
  Mg5 Mg 0.45336 0.54664 0.75000 1.00000
  Mg6 Mg 0.54664 0.45336 0.25000 1.00000
  Al1 Al 0.25687 0.74313 0.34547 1.00000
  Al2 Al 0.74313 0.25687 0.84547 1.00000
  Al3 Al 0.25687 0.74313 0.15453 1.00000
  Al4 Al 0.74313 0.25687 0.65453 1.00000
  Zn1 Zn 0.03492 0.96508 0.90700 1.00000
  Zn2 Zn 0.96508 0.03492 0.40700 1.00000
  Zn3 Zn 0.03492 0.96508 0.59300 1.00000
  Zn4 Zn 0.96508 0.03492 0.09300 1.00000
  Zn5 Zn 0.16109 0.83891 0.75000 1.00000
  Zn6 Zn 0.83891 0.16109 0.25000 1.00000
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