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Mg5(CdHg2)2

Alexandria ALEX

Alex-ID: agm005674946 · Space group: P-1 (#2)

Basic Information

Formula
Mg5(CdHg2)2
Alex-ID
agm005674946
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
261.54
ų
Cell a
5.5135
Å
Cell b
8.3949
Å
Cell c
6.4240
Å
α angle
88.57
°
β angle
101.76
°
γ angle
64.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5(CdHg2)2
Mg
5.00 · 45.5%
Cd
2.00 · 18.2%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
-0.0613
eV/atom
Corrected total energy
-11.9387
eV
Raw total energy
-11.9387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0412
eV
DOS at Fermi level
4.6136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_966_spg2

Decomposition

Mg4CdHg3 Cd MgHg

Computed at

2023-06-22 03:37:28.361258

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: agm005674946).

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 agm005674946
data_agm005674946
_cell_length_a     5.51354
_cell_length_b     8.39493
_cell_length_c     6.42396
_cell_angle_alpha  88.56607
_cell_angle_beta   101.75562
_cell_angle_gamma  64.90898
_cell_volume       261.54188
_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 0.76917 0.51008 0.64746 1.00000
  Mg2 Mg 0.23083 0.48992 0.35254 1.00000
  Mg3 Mg 0.86421 0.07979 0.71376 1.00000
  Mg4 Mg 0.50000 0.00000 0.00000 1.00000
  Mg5 Mg 0.13579 0.92021 0.28624 1.00000
  Cd1 Cd 0.41083 0.38587 0.85331 1.00000
  Cd2 Cd 0.58917 0.61413 0.14669 1.00000
  Hg1 Hg 0.24624 0.16284 0.55381 1.00000
  Hg2 Hg 0.98738 0.72709 0.92658 1.00000
  Hg3 Hg 0.75376 0.83716 0.44619 1.00000
  Hg4 Hg 0.01262 0.27291 0.07342 1.00000
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