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Cd2Hg

Alexandria ALEX

Alex-ID: agm077806478 · Space group: P-1 (#2)

Basic Information

Formula
Cd2Hg
Alex-ID
agm077806478
Elements
2
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
143.30
ų
Cell a
4.4349
Å
Cell b
4.5268
Å
Cell c
7.3008
Å
α angle
81.86
°
β angle
80.99
°
γ angle
88.65
°

Composition

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

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
0.0434
eV/atom
Corrected total energy
-4.1557
eV
Raw total energy
-4.1557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0381
eV
DOS at Fermi level
1.9611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_777_spg12

Decomposition

Hg Cd

Computed at

2025-04-16 00:04:42

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: agm077806478).

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 agm077806478
data_agm077806478
_cell_length_a     4.43489
_cell_length_b     4.52677
_cell_length_c     7.30078
_cell_angle_alpha  81.85611
_cell_angle_beta   80.98629
_cell_angle_gamma  88.65282
_cell_volume       143.29860
_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 0.25522 0.74879 0.99912 1.00000
  Cd2 Cd 0.74478 0.25121 0.00088 1.00000
  Cd3 Cd 0.18509 0.15714 0.31909 1.00000
  Cd4 Cd 0.81491 0.84286 0.68091 1.00000
  Hg1 Hg 0.30584 0.33787 0.68094 1.00000
  Hg2 Hg 0.69416 0.66213 0.31906 1.00000
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