Navigation

HEAS Data Platform · Materials Science Database

Mg5(ZnCd6)2

Alexandria ALEX

Alex-ID: agm005646272 · Space group: C2/m (#12)

Basic Information

Formula
Mg5(ZnCd6)2
Alex-ID
agm005646272
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
415.97
ų
Cell a
7.2037
Å
Cell b
7.8468
Å
Cell c
7.8468
Å
α angle
69.75
°
β angle
88.72
°
γ angle
88.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5(ZnCd6)2
Mg
5.00 · 26.3%
Zn
2.00 · 10.5%
Cd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-0.0126
eV/atom
Corrected total energy
-21.8511
eV
Raw total energy
-21.8511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
5.8225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_32_spg12

Decomposition

MgCd3 Mg4Zn7 Cd

Computed at

2023-06-26 00:27:54.094595

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: agm005646272).

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 agm005646272
data_agm005646272
_cell_length_a     7.20375
_cell_length_b     7.84678
_cell_length_c     7.84678
_cell_angle_alpha  69.74765
_cell_angle_beta   88.72433
_cell_angle_gamma  88.72433
_cell_volume       415.97366
_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 0.43848 0.24135 0.24135 1.00000
  Mg2 Mg 0.96009 0.32248 0.32248 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Mg4 Mg 0.03991 0.67752 0.67752 1.00000
  Mg5 Mg 0.56152 0.75865 0.75865 1.00000
  Zn1 Zn 1.00000 0.29271 0.70729 1.00000
  Zn2 Zn 0.00000 0.70729 0.29271 1.00000
  Cd1 Cd 0.89570 0.90167 0.90167 1.00000
  Cd2 Cd 0.24229 0.65810 0.03476 1.00000
  Cd3 Cd 0.24229 0.03476 0.65810 1.00000
  Cd4 Cd 0.65073 0.60668 0.15586 1.00000
  Cd5 Cd 0.65073 0.15586 0.60668 1.00000
  Cd6 Cd 0.29963 0.45399 0.45399 1.00000
  Cd7 Cd 0.70037 0.54601 0.54601 1.00000
  Cd8 Cd 0.34927 0.39332 0.84414 1.00000
  Cd9 Cd 0.34927 0.84414 0.39332 1.00000
  Cd10 Cd 0.75771 0.34190 0.96524 1.00000
  Cd11 Cd 0.75771 0.96524 0.34190 1.00000
  Cd12 Cd 0.10430 0.09833 0.09833 1.00000
Get direct link