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Mg2Cd6Hg

Alexandria ALEX

Alex-ID: agm005649743 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Cd6Hg
Alex-ID
agm005649743
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.31
ų
Cell a
5.3595
Å
Cell b
5.2783
Å
Cell c
8.8720
Å
α angle
72.69
°
β angle
81.18
°
γ angle
58.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Cd6Hg
Mg
2.00 · 22.2%
Cd
6.00 · 66.7%
Hg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-0.0207
eV/atom
Corrected total energy
-9.2777
eV
Raw total energy
-9.2777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
1.8468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1747_spg12

Decomposition

Mg4CdHg3 MgCd3 Cd

Computed at

2023-07-08 14:52:59.437397

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: agm005649743).

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 agm005649743
data_agm005649743
_cell_length_a     5.35954
_cell_length_b     5.27830
_cell_length_c     8.87201
_cell_angle_alpha  72.69433
_cell_angle_beta   81.17724
_cell_angle_gamma  58.96175
_cell_volume       205.31286
_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 0.82789 0.84423 1.00000
  Mg2 Mg 0.50000 0.17211 0.15577 1.00000
  Cd1 Cd 0.16712 0.83069 0.16959 1.00000
  Cd2 Cd 0.83288 0.49973 0.16959 1.00000
  Cd3 Cd 0.83288 0.16931 0.83041 1.00000
  Cd4 Cd 0.16712 0.50027 0.83041 1.00000
  Cd5 Cd 0.33454 0.32906 0.50000 1.00000
  Cd6 Cd 0.66546 0.67094 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
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