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Cd2Hg5Pd12

Alexandria ALEX

Alex-ID: agm003369540 · Space group: C2/m (#12)

Basic Information

Formula
Cd2Hg5Pd12
Alex-ID
agm003369540
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.28
ų
Cell a
5.5515
Å
Cell b
8.5031
Å
Cell c
9.3134
Å
α angle
112.40
°
β angle
90.00
°
γ angle
109.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Hg5Pd12
Cd
2.00 · 10.5%
Hg
5.00 · 26.3%
Pd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2677
eV/atom
Formation energy
0.0738
eV/atom
Corrected total energy
-64.5629
eV
Raw total energy
-64.5629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
10.7770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_57_spg12

Decomposition

CdHg2Pd5 HgPd2

Computed at

2022-02-07 08:41:30.900298

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: agm003369540).

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 agm003369540
data_agm003369540
_cell_length_a     5.55150
_cell_length_b     8.50307
_cell_length_c     9.31337
_cell_angle_alpha  112.40135
_cell_angle_beta   90.00000
_cell_angle_gamma  109.05290
_cell_volume       380.28022
_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 0.75228 0.00000 0.00000 1.00000
  Cd2 Cd 0.24772 1.00000 1.00000 1.00000
  Hg1 Hg 0.31134 0.62268 0.61633 1.00000
  Hg2 Hg 0.33731 0.67461 0.12661 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.66269 0.32539 0.87339 1.00000
  Hg5 Hg 0.68866 0.37732 0.38367 1.00000
  Pd1 Pd 0.10676 0.21353 0.31433 1.00000
  Pd2 Pd 0.05943 0.63467 0.87032 1.00000
  Pd3 Pd 0.57523 0.63467 0.87032 1.00000
  Pd4 Pd 0.09705 0.68858 0.38974 1.00000
  Pd5 Pd 0.59153 0.68858 0.38974 1.00000
  Pd6 Pd 0.49095 0.98191 0.64016 1.00000
  Pd7 Pd 0.50905 0.01809 0.35984 1.00000
  Pd8 Pd 0.90295 0.31142 0.61026 1.00000
  Pd9 Pd 0.40847 0.31142 0.61026 1.00000
  Pd10 Pd 0.94057 0.36533 0.12968 1.00000
  Pd11 Pd 0.42477 0.36533 0.12968 1.00000
  Pd12 Pd 0.89324 0.78647 0.68567 1.00000
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