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Mg2Zn2Cd

Alexandria ALEX

Alex-ID: agm005898413 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Zn2Cd
Alex-ID
agm005898413
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.10
ų
Cell a
4.5148
Å
Cell b
5.5147
Å
Cell c
9.0889
Å
α angle
72.78
°
β angle
75.62
°
γ angle
65.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Zn2Cd
Mg
4.00 · 40.0%
Zn
4.00 · 40.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-0.0496
eV/atom
Corrected total energy
-13.8348
eV
Raw total energy
-13.8348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0328
eV
DOS at Fermi level
2.2492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2713_spg12

Decomposition

MgCd3 Mg4Zn7 MgCd

Computed at

2023-08-03 22:33:32.070139

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: agm005898413).

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 agm005898413
data_agm005898413
_cell_length_a     4.51476
_cell_length_b     5.51466
_cell_length_c     9.08887
_cell_angle_alpha  72.78460
_cell_angle_beta   75.61908
_cell_angle_gamma  65.83651
_cell_volume       195.09954
_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 0.02646 0.28226 0.66483 1.00000
  Mg2 Mg 0.83220 0.26294 0.07267 1.00000
  Mg3 Mg 0.97354 0.71774 0.33517 1.00000
  Mg4 Mg 0.16780 0.73706 0.92733 1.00000
  Zn1 Zn 0.61783 0.37977 0.38457 1.00000
  Zn2 Zn 0.54010 0.79990 0.11990 1.00000
  Zn3 Zn 0.38217 0.62023 0.61543 1.00000
  Zn4 Zn 0.45990 0.20010 0.88010 1.00000
  Cd1 Cd 0.27615 0.10462 0.34308 1.00000
  Cd2 Cd 0.72385 0.89538 0.65692 1.00000
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