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Hg2PdBr6

Alexandria ALEX

Alex-ID: agm005693873 · Space group: C2/c (#15)

Basic Information

Formula
Hg2PdBr6
Alex-ID
agm005693873
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
648.60
ų
Cell a
7.9337
Å
Cell b
9.9040
Å
Cell c
9.9040
Å
α angle
72.53
°
β angle
66.91
°
γ angle
66.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2PdBr6
Hg
4.00 · 22.2%
Pd
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
-0.3632
eV/atom
Corrected total energy
-38.4410
eV
Raw total energy
-38.4410
eV

Electronic Structure

Indirect band gap
1.3952
eV
Direct band gap
1.4415
eV
DOS at Fermi level
-0.0011
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C6_854_spg15

Decomposition

HgBr2 PdBr2

Computed at

2023-07-06 13:51:22.114139

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: agm005693873).

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 agm005693873
data_agm005693873
_cell_length_a     7.93367
_cell_length_b     9.90400
_cell_length_c     9.90400
_cell_angle_alpha  72.52626
_cell_angle_beta   66.91331
_cell_angle_gamma  66.91330
_cell_volume       648.60488
_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 0.16985 0.64065 0.83350 1.00000
  Hg2 Hg 0.33015 0.16650 0.35935 1.00000
  Hg3 Hg 0.83015 0.35935 0.16650 1.00000
  Hg4 Hg 0.66985 0.83350 0.64065 1.00000
  Pd1 Pd 0.25000 0.17855 0.82145 1.00000
  Pd2 Pd 0.75000 0.82145 0.17855 1.00000
  Br1 Br 0.57877 0.59628 0.69625 1.00000
  Br2 Br 0.92123 0.30375 0.40372 1.00000
  Br3 Br 0.42123 0.40372 0.30375 1.00000
  Br4 Br 0.07877 0.69625 0.59628 1.00000
  Br5 Br 0.77927 0.96526 0.32765 1.00000
  Br6 Br 0.72073 0.67235 0.03474 1.00000
  Br7 Br 0.22073 0.03474 0.67235 1.00000
  Br8 Br 0.27927 0.32765 0.96526 1.00000
  Br9 Br 0.10372 0.73555 0.07760 1.00000
  Br10 Br 0.39628 0.92240 0.26445 1.00000
  Br11 Br 0.89628 0.26445 0.92240 1.00000
  Br12 Br 0.60372 0.07760 0.73555 1.00000
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