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Hg2PF6

Alexandria ALEX

Alex-ID: agm003493370 · Space group: Pbam (#55)

Basic Information

Formula
Hg2PF6
Alex-ID
agm003493370
Elements
3
Sites
18
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
315.63
ų
Cell a
5.9689
Å
Cell b
5.5247
Å
Cell c
11.2514
Å
α angle
90.00
°
β angle
121.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2PF6
Hg
4.00 · 22.2%
P
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-2.3221
eV/atom
Corrected total energy
-71.1078
eV
Raw total energy
-71.1078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7763
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1122_spg55

Decomposition

Hg3P2F12 Hg

Computed at

2022-02-24 17:01:10.593353

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: agm003493370).

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 agm003493370
data_agm003493370
_cell_length_a     5.96890
_cell_length_b     5.52474
_cell_length_c     11.25141
_cell_angle_alpha  90.00000
_cell_angle_beta   121.71415
_cell_angle_gamma  90.00000
_cell_volume       315.63075
_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 0.74846 0.26725 0.74797 1.00000
  Hg2 Hg 0.75154 0.76725 0.75203 1.00000
  Hg3 Hg 0.24846 0.23275 0.24797 1.00000
  Hg4 Hg 0.25154 0.73275 0.25203 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  F1 F 0.83308 0.99641 0.32946 1.00000
  F2 F 0.80500 0.78990 0.50052 1.00000
  F3 F 0.69745 0.71053 0.00238 1.00000
  F4 F 0.80255 0.21053 0.49762 1.00000
  F5 F 0.69500 0.28990 0.99948 1.00000
  F6 F 0.66692 0.49641 0.17054 1.00000
  F7 F 0.16692 0.00359 0.67054 1.00000
  F8 F 0.19500 0.21010 0.49948 1.00000
  F9 F 0.30255 0.28947 0.99762 1.00000
  F10 F 0.19745 0.78947 0.50238 1.00000
  F11 F 0.30500 0.71010 0.00052 1.00000
  F12 F 0.33308 0.50359 0.82946 1.00000
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