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Mg(Cd3Hg)2

Alexandria ALEX

Alex-ID: agm005649750 · Space group: C2/m (#12)

Basic Information

Formula
Mg(Cd3Hg)2
Alex-ID
agm005649750
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.99
ų
Cell a
4.3428
Å
Cell b
6.9700
Å
Cell c
7.3061
Å
α angle
103.25
°
β angle
107.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Cd3Hg)2
Mg
1.00 · 11.1%
Cd
6.00 · 66.7%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.0098
eV/atom
Corrected total energy
-7.9461
eV
Raw total energy
-7.9461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0617
eV
DOS at Fermi level
2.4721
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1029_spg12

Decomposition

Hg Cd MgHg

Computed at

2023-07-08 16:32:30.183706

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: agm005649750).

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 agm005649750
data_agm005649750
_cell_length_a     4.34275
_cell_length_b     6.97003
_cell_length_c     7.30611
_cell_angle_alpha  103.24503
_cell_angle_beta   107.28951
_cell_angle_gamma  89.99997
_cell_volume       204.98773
_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 0.50000 0.00000 1.00000
  Cd1 Cd 0.38852 0.84165 0.77704 1.00000
  Cd2 Cd 0.61148 0.15835 0.22296 1.00000
  Cd3 Cd 0.72079 0.83355 0.44158 1.00000
  Cd4 Cd 0.16940 0.49446 0.33880 1.00000
  Cd5 Cd 0.27921 0.16645 0.55842 1.00000
  Cd6 Cd 0.83060 0.50554 0.66120 1.00000
  Hg1 Hg 0.95225 0.19196 0.90450 1.00000
  Hg2 Hg 0.04775 0.80804 0.09550 1.00000
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