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HEAS Data Platform · Materials Science Database

Mg5Al4Cd

Alexandria ALEX

Alex-ID: agm006129644 · Space group: P4/mmm (#123)

Basic Information

Formula
Mg5Al4Cd
Alex-ID
agm006129644
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
198.08
ų
Cell a
3.0376
Å
Cell b
3.0376
Å
Cell c
21.4665
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Al4Cd
Mg
5.00 · 50.0%
Al
4.00 · 40.0%
Cd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-0.0137
eV/atom
Corrected total energy
-24.0162
eV
Raw total energy
-24.0162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1623
eV
DOS at Fermi level
4.6810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_148_spg123

Decomposition

Mg6Al7 Mg2Cd MgAl19

Computed at

2023-10-11 09:34:55

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: agm006129644).

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 agm006129644
data_agm006129644
_cell_length_a     3.03764
_cell_length_b     3.03764
_cell_length_c     21.46649
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.07687
_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 0.50000 0.50000 0.10674 1.00000
  Mg2 Mg 0.50000 0.50000 0.30280 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Mg4 Mg 0.50000 0.50000 0.69720 1.00000
  Mg5 Mg 0.50000 0.50000 0.89326 1.00000
  Al1 Al 0.00000 0.00000 0.20378 1.00000
  Al2 Al 0.00000 0.00000 0.40132 1.00000
  Al3 Al 0.00000 0.00000 0.59868 1.00000
  Al4 Al 0.00000 0.00000 0.79622 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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