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Mg4AlCd

Alexandria ALEX

Alex-ID: agm005752083 · Space group: Pm (#6)

Basic Information

Formula
Mg4AlCd
Alex-ID
agm005752083
Elements
3
Sites
6
Space group
Pm (#6)
Crystal system
monoclinic
Volume
126.97
ų
Cell a
3.1614
Å
Cell b
4.9400
Å
Cell c
8.3178
Å
α angle
90.00
°
β angle
102.20
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4AlCd
Mg
4.00 · 66.7%
Al
1.00 · 16.7%
Cd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.0284
eV/atom
Corrected total energy
-11.2177
eV
Raw total energy
-11.2177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1428_spg38

Decomposition

Mg2Cd Mg3Cd Mg17Al12

Computed at

2023-08-05 02:05:52.730645

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: agm005752083).

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 agm005752083
data_agm005752083
_cell_length_a     3.16140
_cell_length_b     4.94001
_cell_length_c     8.31785
_cell_angle_alpha  90.00081
_cell_angle_beta   102.19904
_cell_angle_gamma  90.00717
_cell_volume       126.96962
_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 0.27829 0.00255 0.79859 1.00000
  Mg2 Mg 0.96826 0.00259 0.14725 1.00000
  Mg3 Mg 0.04189 0.50277 0.36840 1.00000
  Mg4 Mg 0.72191 0.50263 0.69434 1.00000
  Al1 Al 0.60709 0.00301 0.47688 1.00000
  Cd1 Cd 0.40153 0.50272 0.02572 1.00000
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