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Cd12Hg6Pd

Alexandria ALEX

Alex-ID: agm006111236 · Space group: R-3 (#148)

Basic Information

Formula
Cd12Hg6Pd
Alex-ID
agm006111236
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
437.62
ų
Cell a
7.6112
Å
Cell b
7.6112
Å
Cell c
7.6112
Å
α angle
93.95
°
β angle
93.95
°
γ angle
93.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd12Hg6Pd
Cd
12.00 · 63.2%
Hg
6.00 · 31.6%
Pd
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0789
eV/atom
Formation energy
0.0226
eV/atom
Corrected total energy
-18.0124
eV
Raw total energy
-18.0124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3134
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_24_spg148

Decomposition

Cd6Pd Cd Hg

Computed at

2023-08-26 05:57:33.331175

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: agm006111236).

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 agm006111236
data_agm006111236
_cell_length_a     7.61122
_cell_length_b     7.61122
_cell_length_c     7.61122
_cell_angle_alpha  93.95373
_cell_angle_beta   93.95372
_cell_angle_gamma  93.95373
_cell_volume       437.62119
_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 0.47261 0.20121 0.53592 1.00000
  Cd2 Cd 0.20121 0.53592 0.47261 1.00000
  Cd3 Cd 0.53592 0.47261 0.20121 1.00000
  Cd4 Cd 0.52739 0.79879 0.46408 1.00000
  Cd5 Cd 0.79879 0.46408 0.52739 1.00000
  Cd6 Cd 0.46408 0.52739 0.79879 1.00000
  Cd7 Cd 0.86610 0.94764 0.63443 1.00000
  Cd8 Cd 0.36557 0.13390 0.05236 1.00000
  Cd9 Cd 0.05236 0.36557 0.13390 1.00000
  Cd10 Cd 0.13390 0.05236 0.36557 1.00000
  Cd11 Cd 0.63443 0.86610 0.94764 1.00000
  Cd12 Cd 0.94764 0.63443 0.86610 1.00000
  Hg1 Hg 0.12533 0.28042 0.74472 1.00000
  Hg2 Hg 0.71958 0.25528 0.87467 1.00000
  Hg3 Hg 0.25528 0.87467 0.71958 1.00000
  Hg4 Hg 0.87467 0.71958 0.25528 1.00000
  Hg5 Hg 0.28042 0.74472 0.12533 1.00000
  Hg6 Hg 0.74472 0.12533 0.28042 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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