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Hg5Pb3N2

Alexandria ALEX

Alex-ID: agm005606288 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Hg5Pb3N2
Alex-ID
agm005606288
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
586.90
ų
Cell a
11.9632
Å
Cell b
11.9632
Å
Cell c
6.0054
Å
α angle
81.24
°
β angle
81.24
°
γ angle
132.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg5Pb3N2
Hg
10.00 · 50.0%
Pb
6.00 · 30.0%
N
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3263
eV/atom
Formation energy
0.2685
eV/atom
Corrected total energy
-52.2988
eV
Raw total energy
-52.2988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2443
eV
DOS at Fermi level
1.5941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_309_spg15

Decomposition

Hg Pb HgN2

Computed at

2023-06-28 21:51:59.074720

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: agm005606288).

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 agm005606288
data_agm005606288
_cell_length_a     11.96321
_cell_length_b     11.96321
_cell_length_c     6.00543
_cell_angle_alpha  81.23985
_cell_angle_beta   81.23985
_cell_angle_gamma  132.47606
_cell_volume       586.89674
_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 0.96166 0.62258 0.43028 1.00000
  Hg2 Hg 0.62258 0.96166 0.93028 1.00000
  Hg3 Hg 0.03834 0.37742 0.56972 1.00000
  Hg4 Hg 0.37742 0.03834 0.06972 1.00000
  Hg5 Hg 0.15590 0.20719 0.56754 1.00000
  Hg6 Hg 0.84410 0.79281 0.43246 1.00000
  Hg7 Hg 0.54378 0.45622 0.25000 1.00000
  Hg8 Hg 0.45622 0.54378 0.75000 1.00000
  Hg9 Hg 0.79281 0.84410 0.93246 1.00000
  Hg10 Hg 0.20719 0.15590 0.06754 1.00000
  Pb1 Pb 0.17610 0.57177 0.03713 1.00000
  Pb2 Pb 0.57177 0.17610 0.53713 1.00000
  Pb3 Pb 0.82390 0.42823 0.96287 1.00000
  Pb4 Pb 0.42823 0.82390 0.46287 1.00000
  Pb5 Pb 0.13369 0.86631 0.75000 1.00000
  Pb6 Pb 0.86631 0.13369 0.25000 1.00000
  N1 N 0.96049 0.35366 0.95831 1.00000
  N2 N 0.35366 0.96049 0.45831 1.00000
  N3 N 0.03951 0.64634 0.04169 1.00000
  N4 N 0.64634 0.03951 0.54169 1.00000
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