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Mg5(AlCd2)2

Alexandria ALEX

Alex-ID: agm005672278 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Mg5(AlCd2)2
Alex-ID
agm005672278
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
470.85
ų
Cell a
3.1504
Å
Cell b
8.4885
Å
Cell c
17.6070
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5(AlCd2)2
Mg
10.00 · 45.5%
Al
4.00 · 18.2%
Cd
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.0261
eV/atom
Corrected total energy
-38.8900
eV
Raw total energy
-38.8900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
5.5673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_764_spg55

Decomposition

Mg2Cd MgAl19 MgCd

Computed at

2023-06-22 04:11:02.372737

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: agm005672278).

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 agm005672278
data_agm005672278
_cell_length_a     3.15039
_cell_length_b     8.48847
_cell_length_c     17.60699
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       470.84603
_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 0.50000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.00000 0.29577 0.21522 1.00000
  Mg4 Mg 0.00000 0.70423 0.78478 1.00000
  Mg5 Mg 0.00000 0.79577 0.28478 1.00000
  Mg6 Mg 0.00000 0.20423 0.71522 1.00000
  Mg7 Mg 0.00000 0.37029 0.42781 1.00000
  Mg8 Mg 0.00000 0.62971 0.57219 1.00000
  Mg9 Mg 0.00000 0.87029 0.07219 1.00000
  Mg10 Mg 0.00000 0.12971 0.92781 1.00000
  Al1 Al 0.50000 0.50610 0.30693 1.00000
  Al2 Al 0.50000 0.49390 0.69307 1.00000
  Al3 Al 0.50000 0.00610 0.19307 1.00000
  Al4 Al 0.50000 0.99390 0.80693 1.00000
  Cd1 Cd 0.50000 0.28399 0.56729 1.00000
  Cd2 Cd 0.50000 0.71601 0.43271 1.00000
  Cd3 Cd 0.50000 0.78399 0.93271 1.00000
  Cd4 Cd 0.50000 0.21601 0.06729 1.00000
  Cd5 Cd 0.50000 0.40408 0.85222 1.00000
  Cd6 Cd 0.50000 0.59592 0.14778 1.00000
  Cd7 Cd 0.50000 0.90408 0.64778 1.00000
  Cd8 Cd 0.50000 0.09592 0.35222 1.00000
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