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HEAS Data Platform · Materials Science Database

MgAl3Zn

Alexandria ALEX

Alex-ID: agm003732115 · Space group: P2_1/m (#11)

Basic Information

Formula
MgAl3Zn
Alex-ID
agm003732115
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
179.99
ų
Cell a
5.2187
Å
Cell b
5.4630
Å
Cell c
6.5259
Å
α angle
90.00
°
β angle
75.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl3Zn
Mg
2.00 · 20.0%
Al
6.00 · 60.0%
Zn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0852
eV/atom
Formation energy
0.0305
eV/atom
Corrected total energy
-27.9135
eV
Raw total energy
-27.9135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
4.0533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1274_spg11

Decomposition

MgAl19 Mg4Zn7 MgZn

Computed at

2022-04-30 14:12:09.943891

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: agm003732115).

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 agm003732115
data_agm003732115
_cell_length_a     5.21870
_cell_length_b     5.46295
_cell_length_c     6.52595
_cell_angle_alpha  90.00000
_cell_angle_beta   75.33938
_cell_angle_gamma  90.00000
_cell_volume       179.99406
_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 0.65348 0.75000 0.31441 1.00000
  Mg2 Mg 0.34652 0.25000 0.68559 1.00000
  Al1 Al 0.80042 0.99852 0.87635 1.00000
  Al2 Al 0.19958 0.00148 0.12365 1.00000
  Al3 Al 0.80042 0.50148 0.87635 1.00000
  Al4 Al 0.19958 0.49852 0.12365 1.00000
  Al5 Al 0.09392 0.75000 0.51470 1.00000
  Al6 Al 0.90608 0.25000 0.48530 1.00000
  Zn1 Zn 0.40428 0.75000 0.76918 1.00000
  Zn2 Zn 0.59572 0.25000 0.23082 1.00000
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