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Hg5Pd2F12

Alexandria ALEX

Alex-ID: agm005653022 · Space group: C2/m (#12)

Basic Information

Formula
Hg5Pd2F12
Alex-ID
agm005653022
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.64
ų
Cell a
5.9397
Å
Cell b
7.0863
Å
Cell c
8.5175
Å
α angle
73.24
°
β angle
89.23
°
γ angle
114.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg5Pd2F12
Hg
5.00 · 26.3%
Pd
2.00 · 10.5%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0738
eV/atom
Formation energy
-1.5020
eV/atom
Corrected total energy
-57.7747
eV
Raw total energy
-57.7747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
6.4496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_358_spg12

Decomposition

PdF2 HgF2 Pd

Computed at

2023-06-27 14:30:28.426611

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: agm005653022).

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 agm005653022
data_agm005653022
_cell_length_a     5.93970
_cell_length_b     7.08632
_cell_length_c     8.51747
_cell_angle_alpha  73.23866
_cell_angle_beta   89.22807
_cell_angle_gamma  114.88211
_cell_volume       307.63625
_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
  Hg1 Hg 0.67847 0.36108 0.64597 1.00000
  Hg2 Hg 0.68028 0.35372 0.20000 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.31972 0.64628 0.80000 1.00000
  Hg5 Hg 0.32153 0.63892 0.35403 1.00000
  Pd1 Pd 0.24634 0.00094 0.00040 1.00000
  Pd2 Pd 0.75366 0.99906 0.99960 1.00000
  F1 F 0.27260 0.03830 0.22836 1.00000
  F2 F 0.90672 0.33683 0.88724 1.00000
  F3 F 0.41852 0.33863 0.88596 1.00000
  F4 F 0.90666 0.30873 0.44209 1.00000
  F5 F 0.40166 0.30854 0.44329 1.00000
  F6 F 0.23999 0.96493 0.77182 1.00000
  F7 F 0.76001 0.03507 0.22818 1.00000
  F8 F 0.09334 0.69127 0.55791 1.00000
  F9 F 0.59834 0.69146 0.55671 1.00000
  F10 F 0.09328 0.66317 0.11276 1.00000
  F11 F 0.58148 0.66137 0.11404 1.00000
  F12 F 0.72740 0.96170 0.77164 1.00000
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