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Hg5N2F3

Alexandria ALEX

Alex-ID: agm005604700 · Space group: P-1 (#2)

Basic Information

Formula
Hg5N2F3
Alex-ID
agm005604700
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
468.55
ų
Cell a
10.3290
Å
Cell b
6.4351
Å
Cell c
7.0996
Å
α angle
93.86
°
β angle
90.22
°
γ angle
84.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg5N2F3
Hg
10.00 · 50.0%
N
4.00 · 20.0%
F
6.00 · 30.0%

Energy & Stability

Energy above hull
0.5230
eV/atom
Formation energy
-0.3764
eV/atom
Corrected total energy
-51.4702
eV
Raw total energy
-51.4702
eV

Electronic Structure

Indirect band gap
0.1148
eV
Direct band gap
0.3876
eV
DOS at Fermi level
2.1544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_298_spg2

Decomposition

HgN2 Hg HgF

Computed at

2023-06-25 05:48:52.487757

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: agm005604700).

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 agm005604700
data_agm005604700
_cell_length_a     10.32895
_cell_length_b     6.43515
_cell_length_c     7.09962
_cell_angle_alpha  93.85640
_cell_angle_beta   90.21661
_cell_angle_gamma  84.36083
_cell_volume       468.55098
_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 0.58698 0.21754 0.87780 1.00000
  Hg2 Hg 0.06387 0.90967 0.26047 1.00000
  Hg3 Hg 0.41302 0.78246 0.12220 1.00000
  Hg4 Hg 0.93613 0.09033 0.73953 1.00000
  Hg5 Hg 0.00198 0.63622 0.80381 1.00000
  Hg6 Hg 0.99802 0.36378 0.19619 1.00000
  Hg7 Hg 0.74723 0.79444 0.20519 1.00000
  Hg8 Hg 0.25277 0.20556 0.79481 1.00000
  Hg9 Hg 0.44910 0.24898 0.44212 1.00000
  Hg10 Hg 0.55090 0.75102 0.55788 1.00000
  N1 N 0.94047 0.70626 0.12933 1.00000
  N2 N 0.44336 0.11552 0.70219 1.00000
  N3 N 0.05953 0.29374 0.87067 1.00000
  N4 N 0.55664 0.88448 0.29781 1.00000
  F1 F 0.56607 0.62388 0.82092 1.00000
  F2 F 0.22359 0.03765 0.39843 1.00000
  F3 F 0.43393 0.37612 0.17908 1.00000
  F4 F 0.77641 0.96235 0.60157 1.00000
  F5 F 0.24646 0.74720 0.96431 1.00000
  F6 F 0.75354 0.25280 0.03569 1.00000
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