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Cd4Hg3Pb4

Alexandria ALEX

Alex-ID: agm005703434 · Space group: C2/m (#12)

Basic Information

Formula
Cd4Hg3Pb4
Alex-ID
agm005703434
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.02
ų
Cell a
3.6275
Å
Cell b
3.6273
Å
Cell c
22.5396
Å
α angle
94.16
°
β angle
94.15
°
γ angle
89.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4Hg3Pb4
Cd
4.00 · 36.4%
Hg
3.00 · 27.3%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
0.0510
eV/atom
Corrected total energy
-19.0495
eV
Raw total energy
-19.0495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
3.8428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_133_spg12

Decomposition

Cd Hg Pb

Computed at

2023-06-29 23:07:36.992161

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: agm005703434).

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 agm005703434
data_agm005703434
_cell_length_a     3.62753
_cell_length_b     3.62731
_cell_length_c     22.53962
_cell_angle_alpha  94.16191
_cell_angle_beta   94.14975
_cell_angle_gamma  89.74766
_cell_volume       295.02219
_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 0.54152 0.54169 0.08106 1.00000
  Cd2 Cd 0.45845 0.45835 0.91901 1.00000
  Cd3 Cd 0.82193 0.82128 0.65008 1.00000
  Cd4 Cd 0.17804 0.17873 0.34986 1.00000
  Hg1 Hg 0.63271 0.63374 0.27282 1.00000
  Hg2 Hg 0.36722 0.36625 0.72716 1.00000
  Hg3 Hg 0.00000 0.00005 0.00004 1.00000
  Pb1 Pb 0.08118 0.08195 0.17383 1.00000
  Pb2 Pb 0.25603 0.25597 0.55518 1.00000
  Pb3 Pb 0.74398 0.74406 0.44476 1.00000
  Pb4 Pb 0.91880 0.91808 0.82621 1.00000
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