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Mg5Cd2Hg5

Alexandria ALEX

Alex-ID: agm005644876 · Space group: C2/m (#12)

Basic Information

Formula
Mg5Cd2Hg5
Alex-ID
agm005644876
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.68
ų
Cell a
3.5848
Å
Cell b
9.9304
Å
Cell c
7.7711
Å
α angle
88.94
°
β angle
76.66
°
γ angle
79.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Cd2Hg5
Mg
5.00 · 41.7%
Cd
2.00 · 16.7%
Hg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0441
eV/atom
Formation energy
-0.1139
eV/atom
Corrected total energy
-12.9913
eV
Raw total energy
-12.9913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0270
eV
DOS at Fermi level
3.9541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_48_spg12

Decomposition

Cd MgHg

Computed at

2023-06-19 03:05:30.409653

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: agm005644876).

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 agm005644876
data_agm005644876
_cell_length_a     3.58485
_cell_length_b     9.93039
_cell_length_c     7.77107
_cell_angle_alpha  88.93570
_cell_angle_beta   76.66446
_cell_angle_gamma  79.60119
_cell_volume       264.68444
_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 0.50000 0.50000 1.00000
  Mg2 Mg 0.65022 0.75866 0.94091 1.00000
  Mg3 Mg 0.34860 0.98045 0.32236 1.00000
  Mg4 Mg 0.65140 0.01955 0.67764 1.00000
  Mg5 Mg 0.34978 0.24134 0.05909 1.00000
  Cd1 Cd 0.32631 0.51162 0.83575 1.00000
  Cd2 Cd 0.67369 0.48838 0.16425 1.00000
  Hg1 Hg 0.69400 0.22886 0.38314 1.00000
  Hg2 Hg 0.00047 0.26280 0.73627 1.00000
  Hg3 Hg 0.99953 0.73720 0.26373 1.00000
  Hg4 Hg 0.30600 0.77114 0.61686 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
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