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Hg5(NF6)2

Alexandria ALEX

Alex-ID: agm005673941 · Space group: C2/m (#12)

Basic Information

Formula
Hg5(NF6)2
Alex-ID
agm005673941
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.13
ų
Cell a
7.1654
Å
Cell b
7.1654
Å
Cell c
7.8873
Å
α angle
77.81
°
β angle
77.81
°
γ angle
49.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg5(NF6)2
Hg
5.00 · 26.3%
N
2.00 · 10.5%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.5671
eV/atom
Formation energy
-0.9281
eV/atom
Corrected total energy
-52.3897
eV
Raw total energy
-52.3897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0514
eV
DOS at Fermi level
2.9224
Total magnetisation
3.7442
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Hg(NF)2 HgF2 NF3

Computed at

2023-06-28 17:00:02.085743

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: agm005673941).

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 agm005673941
data_agm005673941
_cell_length_a     7.16541
_cell_length_b     7.16541
_cell_length_c     7.88728
_cell_angle_alpha  77.80572
_cell_angle_beta   77.80572
_cell_angle_gamma  49.19217
_cell_volume       298.12901
_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 0.68650 0.68650 0.64478 1.00000
  Hg2 Hg 0.67506 0.67506 0.14652 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.32494 0.32494 0.85348 1.00000
  Hg5 Hg 0.31350 0.31350 0.35522 1.00000
  N1 N 0.77905 0.22095 0.00000 1.00000
  N2 N 0.22095 0.77905 0.00000 1.00000
  F1 F 0.01811 0.01811 0.14299 1.00000
  F2 F 0.45427 0.93678 0.86943 1.00000
  F3 F 0.93678 0.45427 0.86943 1.00000
  F4 F 0.37803 0.90866 0.45272 1.00000
  F5 F 0.90866 0.37803 0.45272 1.00000
  F6 F 0.49465 0.49465 0.76352 1.00000
  F7 F 0.50535 0.50535 0.23648 1.00000
  F8 F 0.62197 0.09134 0.54728 1.00000
  F9 F 0.09134 0.62197 0.54728 1.00000
  F10 F 0.54573 0.06322 0.13057 1.00000
  F11 F 0.06322 0.54573 0.13057 1.00000
  F12 F 0.98189 0.98189 0.85701 1.00000
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