Navigation

HEAS Data Platform · Materials Science Database

Mg5Cd(HgPb)2

Alexandria ALEX

Alex-ID: agm005137028 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Mg5Cd(HgPb)2
Alex-ID
agm005137028
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
493.17
ų
Cell a
3.5990
Å
Cell b
11.7060
Å
Cell c
11.7060
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Cd(HgPb)2
Mg
10.00 · 50.0%
Cd
2.00 · 10.0%
Hg
4.00 · 20.0%
Pb
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-0.0701
eV/atom
Corrected total energy
-35.4726
eV
Raw total energy
-35.4726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8609
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Mg5Hg3 Mg3(CdPb)2 Mg2Hg Pb

Computed at

2022-07-14 23:14:42.512799

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: agm005137028).

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 agm005137028
data_agm005137028
_cell_length_a     3.59899
_cell_length_b     11.70603
_cell_length_c     11.70603
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       493.17326
_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 0.20382 0.03134 1.00000
  Mg2 Mg 0.50000 0.79618 0.96866 1.00000
  Mg3 Mg 0.50000 0.03134 0.79618 1.00000
  Mg4 Mg 0.50000 0.70382 0.46866 1.00000
  Mg5 Mg 0.50000 0.96866 0.20382 1.00000
  Mg6 Mg 0.50000 0.29618 0.53134 1.00000
  Mg7 Mg 0.50000 0.53134 0.70382 1.00000
  Mg8 Mg 0.50000 0.46866 0.29618 1.00000
  Mg9 Mg 0.50000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.13204 0.63204 1.00000
  Hg2 Hg 0.00000 0.86796 0.36796 1.00000
  Hg3 Hg 0.00000 0.63204 0.86796 1.00000
  Hg4 Hg 0.00000 0.36796 0.13204 1.00000
  Pb1 Pb 0.00000 0.67809 0.17809 1.00000
  Pb2 Pb 0.00000 0.32191 0.82191 1.00000
  Pb3 Pb 0.00000 0.17809 0.32191 1.00000
  Pb4 Pb 0.00000 0.82191 0.67809 1.00000
Get direct link