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MgAl2Zn3

Alexandria ALEX

Alex-ID: agm005704011 · Space group: C2/c (#15)

Basic Information

Formula
MgAl2Zn3
Alex-ID
agm005704011
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
200.39
ų
Cell a
5.0174
Å
Cell b
4.9797
Å
Cell c
9.8568
Å
α angle
99.74
°
β angle
70.38
°
γ angle
120.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl2Zn3
Mg
2.00 · 16.7%
Al
4.00 · 33.3%
Zn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0885
eV/atom
Formation energy
0.0116
eV/atom
Corrected total energy
-25.7021
eV
Raw total energy
-25.7021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
3.2101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1050_spg12

Decomposition

Al6Zn Al3Zn4 Mg4Zn7

Computed at

2023-08-22 15:38:53.882065

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: agm005704011).

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 agm005704011
data_agm005704011
_cell_length_a     5.01738
_cell_length_b     4.97973
_cell_length_c     9.85684
_cell_angle_alpha  99.73607
_cell_angle_beta   70.38404
_cell_angle_gamma  120.25128
_cell_volume       200.39197
_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 0.17650 0.35299 0.25000 1.00000
  Mg2 Mg 0.82350 0.64701 0.75000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.50759 0.01518 0.25000 1.00000
  Al4 Al 0.49241 0.98482 0.75000 1.00000
  Zn1 Zn 0.67029 0.32846 0.00241 1.00000
  Zn2 Zn 0.15943 0.31887 0.75000 1.00000
  Zn3 Zn 0.65817 0.32846 0.49759 1.00000
  Zn4 Zn 0.84057 0.68113 0.25000 1.00000
  Zn5 Zn 0.32971 0.67154 0.99759 1.00000
  Zn6 Zn 0.34183 0.67154 0.50241 1.00000
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