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Mg3AlCd

Alexandria ALEX

Alex-ID: agm005775073 · Space group: C2/m (#12)

Basic Information

Formula
Mg3AlCd
Alex-ID
agm005775073
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.26
ų
Cell a
4.3521
Å
Cell b
5.4518
Å
Cell c
9.6652
Å
α angle
90.22
°
β angle
90.00
°
γ angle
113.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3AlCd
Mg
6.00 · 60.0%
Al
2.00 · 20.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.0268
eV/atom
Corrected total energy
-19.1735
eV
Raw total energy
-19.1735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
3.4711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5530_spg12

Decomposition

Mg6Al7 Mg2Cd Mg17Al12

Computed at

2023-07-04 15:35:54.645407

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: agm005775073).

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 agm005775073
data_agm005775073
_cell_length_a     4.35207
_cell_length_b     5.45178
_cell_length_c     9.66518
_cell_angle_alpha  90.22061
_cell_angle_beta   89.99998
_cell_angle_gamma  113.52456
_cell_volume       210.26019
_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 0.05148 0.10295 0.34659 1.00000
  Mg2 Mg 0.94852 0.89705 0.65341 1.00000
  Mg3 Mg 0.44247 0.88495 0.14055 1.00000
  Mg4 Mg 0.55753 0.11505 0.85945 1.00000
  Mg5 Mg 0.25445 0.50890 0.76150 1.00000
  Mg6 Mg 0.74555 0.49110 0.23850 1.00000
  Al1 Al 0.85674 0.71349 0.95234 1.00000
  Al2 Al 0.14326 0.28651 0.04766 1.00000
  Cd1 Cd 0.64918 0.29837 0.55562 1.00000
  Cd2 Cd 0.35082 0.70163 0.44438 1.00000
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