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MgCd2

Alexandria ALEX

Alex-ID: agm003200119 · Space group: P-6m2 (#187)

Basic Information

Formula
MgCd2
Alex-ID
agm003200119
Elements
2
Sites
6
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
133.46
ų
Cell a
3.2012
Å
Cell b
3.2012
Å
Cell c
15.0381
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCd2
Mg
2.00 · 33.3%
Cd
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
-0.0311
eV/atom
Corrected total energy
-7.0703
eV
Raw total energy
-7.0703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1491
eV
DOS at Fermi level
1.9757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_722_spg194

Decomposition

MgCd3 MgCd

Computed at

2021-12-03 02:51:10.892171

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: agm003200119).

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 agm003200119
data_agm003200119
_cell_length_a     3.20124
_cell_length_b     3.20124
_cell_length_c     15.03807
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       133.46231
_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 0.00000 0.16584 1.00000
  Mg2 Mg 0.00000 0.00000 0.83416 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.66667 0.33333 0.33007 1.00000
  Cd3 Cd 0.66667 0.33333 0.00000 1.00000
  Cd4 Cd 0.66667 0.33333 0.66993 1.00000
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