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Mg5ZnCd3

Alexandria ALEX

Alex-ID: agm072392748 · Space group: Cm (#8)

Basic Information

Formula
Mg5ZnCd3
Alex-ID
agm072392748
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
193.06
ų
Cell a
5.5482
Å
Cell b
5.5482
Å
Cell c
7.5964
Å
α angle
83.77
°
β angle
83.77
°
γ angle
122.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5ZnCd3
Mg
5.00 · 55.6%
Zn
1.00 · 11.1%
Cd
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0778
eV/atom
Formation energy
-0.0234
eV/atom
Corrected total energy
-12.2327
eV
Raw total energy
-12.2327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
3.3903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1260_spg157

Decomposition

Mg2Cd Mg4Zn7 MgCd

Computed at

2024-09-24 13:53:15.424610

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: agm072392748).

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 agm072392748
data_agm072392748
_cell_length_a     5.54815
_cell_length_b     5.54815
_cell_length_c     7.59641
_cell_angle_alpha  83.77065
_cell_angle_beta   83.77065
_cell_angle_gamma  122.09428
_cell_volume       193.05631
_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 0.11116 0.11116 0.21990 1.00000
  Mg2 Mg 0.78135 0.45223 0.22208 1.00000
  Mg3 Mg 0.22639 0.55679 0.88398 1.00000
  Mg4 Mg 0.45223 0.78135 0.22208 1.00000
  Mg5 Mg 0.55679 0.22639 0.88398 1.00000
  Zn1 Zn 0.88302 0.88302 0.89913 1.00000
  Cd1 Cd 0.32242 0.99722 0.55891 1.00000
  Cd2 Cd 0.67010 0.67010 0.55610 1.00000
  Cd3 Cd 0.99722 0.32242 0.55891 1.00000
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