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Mg12Cd2Hg5

Alexandria ALEX

Alex-ID: agm003369554 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Mg12Cd2Hg5
Alex-ID
agm003369554
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
460.02
ų
Cell a
6.1930
Å
Cell b
8.5495
Å
Cell c
9.5798
Å
α angle
102.42
°
β angle
90.00
°
γ angle
111.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg12Cd2Hg5
Mg
12.00 · 63.2%
Cd
2.00 · 10.5%
Hg
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1248
eV/atom
Formation energy
-0.0434
eV/atom
Corrected total energy
-23.6111
eV
Raw total energy
-23.6111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0325
eV
DOS at Fermi level
7.1504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_27_spg12

Decomposition

Mg2Hg MgCd

Computed at

2022-02-07 03:28:04.478341

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: agm003369554).

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 agm003369554
data_agm003369554
_cell_length_a     6.19301
_cell_length_b     8.54949
_cell_length_c     9.57981
_cell_angle_alpha  102.42241
_cell_angle_beta   90.00000
_cell_angle_gamma  111.23447
_cell_volume       460.02243
_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 0.10334 0.20667 0.30146 1.00000
  Mg2 Mg 0.05514 0.60829 0.88677 1.00000
  Mg3 Mg 0.55314 0.60829 0.88677 1.00000
  Mg4 Mg 0.10334 0.69675 0.39527 1.00000
  Mg5 Mg 0.59341 0.69675 0.39527 1.00000
  Mg6 Mg 0.48282 0.96564 0.66785 1.00000
  Mg7 Mg 0.51718 0.03436 0.33215 1.00000
  Mg8 Mg 0.89666 0.30325 0.60473 1.00000
  Mg9 Mg 0.40659 0.30325 0.60473 1.00000
  Mg10 Mg 0.94486 0.39171 0.11323 1.00000
  Mg11 Mg 0.44686 0.39171 0.11323 1.00000
  Mg12 Mg 0.89666 0.79333 0.69854 1.00000
  Cd1 Cd 0.75588 0.00000 0.00000 1.00000
  Cd2 Cd 0.24412 1.00000 1.00000 1.00000
  Hg1 Hg 0.30361 0.60723 0.62984 1.00000
  Hg2 Hg 0.35640 0.71281 0.13991 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.64360 0.28719 0.86009 1.00000
  Hg5 Hg 0.69639 0.39277 0.37016 1.00000
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