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MgAl8

Alexandria ALEX

Alex-ID: agm003300599 · Space group: I4/mmm (#139)

Basic Information

Formula
MgAl8
Alex-ID
agm003300599
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
153.92
ų
Cell a
4.1123
Å
Cell b
6.4542
Å
Cell c
6.4542
Å
α angle
84.17
°
β angle
71.42
°
γ angle
71.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl8
Mg
1.00 · 11.1%
Al
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
0.0079
eV/atom
Corrected total energy
-31.4883
eV
Raw total energy
-31.4883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
3.5487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

Mg6Al7 MgAl19

Computed at

2022-01-17 15:02:53.659941

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: agm003300599).

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 agm003300599
data_agm003300599
_cell_length_a     4.11229
_cell_length_b     6.45416
_cell_length_c     6.45416
_cell_angle_alpha  84.17496
_cell_angle_beta   71.42313
_cell_angle_gamma  71.42313
_cell_volume       153.91656
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.33098 1.00000 0.33805 1.00000
  Al2 Al 0.66902 0.00000 0.66195 1.00000
  Al3 Al 0.66458 0.33542 0.33542 1.00000
  Al4 Al 0.33098 0.33805 1.00000 1.00000
  Al5 Al 0.00000 0.33542 0.66458 1.00000
  Al6 Al 0.66902 0.66195 0.00000 1.00000
  Al7 Al 0.33542 0.66458 0.66458 1.00000
  Al8 Al 1.00000 0.66458 0.33542 1.00000
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