Navigation

HEAS Data Platform · Materials Science Database

Cd2Hg

Alexandria ALEX

Alex-ID: agm010196435 · Space group: P6_3mc (#186)

Basic Information

Formula
Cd2Hg
Alex-ID
agm010196435
Elements
2
Sites
6
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
155.45
ų
Cell a
3.8449
Å
Cell b
3.8449
Å
Cell c
12.1421
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Hg
Cd
4.00 · 66.7%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1146
eV/atom
Formation energy
0.1146
eV/atom
Corrected total energy
-3.7286
eV
Raw total energy
-3.7286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2425
eV
DOS at Fermi level
5.2458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_8287_spg8

Decomposition

Hg Cd

Computed at

2024-03-03 06:48:16.269343

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: agm010196435).

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 agm010196435
data_agm010196435
_cell_length_a     3.84487
_cell_length_b     3.84487
_cell_length_c     12.14210
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       155.44877
_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 0.33333 0.66667 0.83120 1.00000
  Cd2 Cd 0.00000 0.00000 0.66201 1.00000
  Cd3 Cd 0.00000 0.00000 0.16201 1.00000
  Cd4 Cd 0.66667 0.33333 0.33120 1.00000
  Hg1 Hg 0.66667 0.33333 0.99564 1.00000
  Hg2 Hg 0.33333 0.66667 0.49564 1.00000
Get direct link