Navigation

HEAS Data Platform · Materials Science Database

Hg5(NF2)2

Alexandria ALEX

Alex-ID: agm005676698 · Space group: P-1 (#2)

Basic Information

Formula
Hg5(NF2)2
Alex-ID
agm005676698
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
248.91
ų
Cell a
3.4631
Å
Cell b
14.1341
Å
Cell c
11.9786
Å
α angle
124.68
°
β angle
77.01
°
γ angle
143.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg5(NF2)2
Hg
5.00 · 45.5%
N
2.00 · 18.2%
F
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1213
eV/atom
Formation energy
-0.9513
eV/atom
Corrected total energy
-33.8563
eV
Raw total energy
-33.8563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3728
eV
DOS at Fermi level
1.0817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_996_spg2

Decomposition

HgN2 HgF

Computed at

2023-06-24 13:00:46.754452

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: agm005676698).

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 agm005676698
data_agm005676698
_cell_length_a     3.46305
_cell_length_b     14.13407
_cell_length_c     11.97858
_cell_angle_alpha  124.68484
_cell_angle_beta   77.00631
_cell_angle_gamma  143.85060
_cell_volume       248.90599
_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 0.33306 0.57691 0.89210 1.00000
  Hg2 Hg 0.66694 0.42309 0.10790 1.00000
  Hg3 Hg 0.04520 0.13278 0.69347 1.00000
  Hg4 Hg 0.50000 0.00000 0.00000 1.00000
  Hg5 Hg 0.95480 0.86722 0.30653 1.00000
  N1 N 0.87636 0.44688 0.43587 1.00000
  N2 N 0.12364 0.55312 0.56413 1.00000
  F1 F 0.14436 0.11094 0.46869 1.00000
  F2 F 0.45255 0.83289 0.13725 1.00000
  F3 F 0.85564 0.88906 0.53131 1.00000
  F4 F 0.54745 0.16711 0.86275 1.00000
Get direct link