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Cd2In2Hg2Pb

Alexandria ALEX

Alex-ID: agm004548992 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cd2In2Hg2Pb
Alex-ID
agm004548992
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.61
ų
Cell a
4.8238
Å
Cell b
5.2660
Å
Cell c
8.4398
Å
α angle
102.75
°
β angle
90.00
°
γ angle
117.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2In2Hg2Pb
Cd
2.00 · 28.6%
In
2.00 · 28.6%
Hg
2.00 · 28.6%
Pb
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0765
eV/atom
Formation energy
0.0741
eV/atom
Corrected total energy
-11.2981
eV
Raw total energy
-11.2981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1017
eV
DOS at Fermi level
3.1933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_76_spg12

Decomposition

Cd4In3 CdIn6 Hg Pb

Computed at

2022-06-22 01:31:38.378551

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: agm004548992).

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 agm004548992
data_agm004548992
_cell_length_a     4.82377
_cell_length_b     5.26597
_cell_length_c     8.43980
_cell_angle_alpha  102.74904
_cell_angle_beta   90.00000
_cell_angle_gamma  117.25899
_cell_volume       184.61223
_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
  Cd1 Cd 0.57720 0.15441 0.71765 1.00000
  Cd2 Cd 0.42280 0.84559 0.28235 1.00000
  In1 In 0.13655 0.27310 0.42056 1.00000
  In2 In 0.86345 0.72690 0.57944 1.00000
  Hg1 Hg 0.71887 0.43775 0.16840 1.00000
  Hg2 Hg 0.28113 0.56225 0.83160 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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