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Cd2Hg2Pb

Alexandria ALEX

Alex-ID: agm014469562 · Space group: P-1 (#2)

Basic Information

Formula
Cd2Hg2Pb
Alex-ID
agm014469562
Elements
3
Sites
5
Space group
P-1 (#2)
Crystal system
triclinic
Volume
129.91
ų
Cell a
3.5050
Å
Cell b
3.3074
Å
Cell c
12.5855
Å
α angle
92.86
°
β angle
87.93
°
γ angle
116.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Hg2Pb
Cd
2.00 · 40.0%
Hg
2.00 · 40.0%
Pb
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
0.0606
eV/atom
Corrected total energy
-5.9744
eV
Raw total energy
-5.9744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0920
eV
DOS at Fermi level
2.3181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_246_spg164

Decomposition

Cd Hg Pb

Computed at

2025-04-16 19:57:01

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: agm014469562).

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 agm014469562
data_agm014469562
_cell_length_a     3.50500
_cell_length_b     3.30744
_cell_length_c     12.58548
_cell_angle_alpha  92.86061
_cell_angle_beta   87.93461
_cell_angle_gamma  116.91868
_cell_volume       129.91301
_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 0.32205 0.68418 0.59374 1.00000
  Cd2 Cd 0.67795 0.31582 0.40626 1.00000
  Hg1 Hg 0.94228 0.07059 0.78320 1.00000
  Hg2 Hg 0.05772 0.92941 0.21680 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
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