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HgCN2

Alexandria ALEX

Alex-ID: agm005238382 · Space group: P2_1/c (#14)

Basic Information

Formula
HgCN2
Alex-ID
agm005238382
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
269.46
ų
Cell a
7.1148
Å
Cell b
5.5490
Å
Cell c
7.3775
Å
α angle
67.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgCN2
Hg
4.00 · 25.0%
C
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4524
eV/atom
Formation energy
0.3080
eV/atom
Corrected total energy
-97.0313
eV
Raw total energy
-97.0313
eV

Electronic Structure

Indirect band gap
1.9172
eV
Direct band gap
2.1183
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_579_spg14

Decomposition

C HgN2

Computed at

2023-05-07 02:21:20.922148

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: agm005238382).

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 agm005238382
data_agm005238382
_cell_length_a     7.11479
_cell_length_b     5.54899
_cell_length_c     7.37748
_cell_angle_alpha  67.69232
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.46400
_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 0.11995 0.01170 0.74149 1.00000
  Hg2 Hg 0.88005 0.98830 0.25851 1.00000
  Hg3 Hg 0.61995 0.98830 0.75851 1.00000
  Hg4 Hg 0.38005 0.01170 0.24149 1.00000
  C1 C 0.63537 0.43558 0.21400 1.00000
  C2 C 0.86463 0.43558 0.71400 1.00000
  C3 C 0.36463 0.56442 0.78600 1.00000
  C4 C 0.13537 0.56442 0.28600 1.00000
  N1 N 0.36694 0.81554 0.71784 1.00000
  N2 N 0.13520 0.33174 0.34283 1.00000
  N3 N 0.63520 0.66826 0.15717 1.00000
  N4 N 0.63306 0.18446 0.28216 1.00000
  N5 N 0.86480 0.66826 0.65717 1.00000
  N6 N 0.13306 0.81554 0.21784 1.00000
  N7 N 0.86694 0.18446 0.78216 1.00000
  N8 N 0.36480 0.33174 0.84283 1.00000
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