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Mg6Cd2Hg

Alexandria ALEX

Alex-ID: agm003488560 · Space group: P-62m (#189)

Basic Information

Formula
Mg6Cd2Hg
Alex-ID
agm003488560
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
197.31
ų
Cell a
3.3267
Å
Cell b
8.2736
Å
Cell c
8.2767
Å
α angle
119.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6Cd2Hg
Mg
6.00 · 66.7%
Cd
2.00 · 22.2%
Hg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-0.1191
eV/atom
Corrected total energy
-12.8472
eV
Raw total energy
-12.8472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
2.5279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_86_spg147

Decomposition

Mg2Cd Mg2Hg

Computed at

2022-05-03 01:38:01.530202

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: agm003488560).

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 agm003488560
data_agm003488560
_cell_length_a     3.32666
_cell_length_b     8.27356
_cell_length_c     8.27666
_cell_angle_alpha  119.98761
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.30610
_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 0.50000 0.62819 1.00000 1.00000
  Mg2 Mg 0.50000 0.37193 0.37196 1.00000
  Mg3 Mg 0.50000 0.99998 0.62804 1.00000
  Mg4 Mg 0.00000 0.28713 0.00000 1.00000
  Mg5 Mg 0.00000 0.71288 0.71285 1.00000
  Mg6 Mg 0.00000 0.00003 0.28715 1.00000
  Cd1 Cd 0.00000 0.33333 0.66669 1.00000
  Cd2 Cd 0.00000 0.66664 0.33331 1.00000
  Hg1 Hg 0.50000 0.99993 0.00000 1.00000
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