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Hg7(NF)2

Alexandria ALEX

Alex-ID: agm005572034 · Space group: C2/m (#12)

Basic Information

Formula
Hg7(NF)2
Alex-ID
agm005572034
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.36
ų
Cell a
6.2712
Å
Cell b
8.6452
Å
Cell c
6.2712
Å
α angle
69.26
°
β angle
116.87
°
γ angle
69.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg7(NF)2
Hg
7.00 · 63.6%
N
2.00 · 18.2%
F
2.00 · 18.2%

Energy & Stability

Energy above hull
0.5767
eV/atom
Formation energy
0.0141
eV/atom
Corrected total energy
-21.1173
eV
Raw total energy
-21.1173
eV

Electronic Structure

Indirect band gap
0.3204
eV
Direct band gap
0.4525
eV
DOS at Fermi level
0.4503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_902_spg12

Decomposition

HgN2 Hg HgF

Computed at

2023-06-04 20:53:56.435026

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: agm005572034).

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 agm005572034
data_agm005572034
_cell_length_a     6.27124
_cell_length_b     8.64517
_cell_length_c     6.27124
_cell_angle_alpha  69.26101
_cell_angle_beta   116.87007
_cell_angle_gamma  69.26101
_cell_volume       223.36415
_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 0.94932 0.28527 0.46673 1.00000
  Hg2 Hg 0.53327 0.71473 0.05068 1.00000
  Hg3 Hg 0.05068 0.71473 0.53327 1.00000
  Hg4 Hg 0.46673 0.28527 0.94932 1.00000
  Hg5 Hg 0.00000 0.50000 0.00000 1.00000
  Hg6 Hg 0.26943 0.01292 0.26943 1.00000
  Hg7 Hg 0.73057 0.98708 0.73057 1.00000
  N1 N 0.86076 0.00000 0.13924 1.00000
  N2 N 0.13924 1.00000 0.86076 1.00000
  F1 F 0.56927 0.62080 0.56927 1.00000
  F2 F 0.43073 0.37920 0.43073 1.00000
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