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HgAuN2

Alexandria ALEX

Alex-ID: agm005696669 · Space group: P-1 (#2)

Basic Information

Formula
HgAuN2
Alex-ID
agm005696669
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
224.53
ų
Cell a
7.6395
Å
Cell b
3.0254
Å
Cell c
16.0881
Å
α angle
84.84
°
β angle
94.19
°
γ angle
142.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgAuN2
Hg
2.00 · 25.0%
Au
2.00 · 25.0%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0645
eV/atom
Formation energy
-0.0799
eV/atom
Corrected total energy
-39.7259
eV
Raw total energy
-39.7259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
0.6172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9396_spg2

Decomposition

Au HgN2

Computed at

2023-07-14 16:34:11.540140

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: agm005696669).

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 agm005696669
data_agm005696669
_cell_length_a     7.63954
_cell_length_b     3.02537
_cell_length_c     16.08812
_cell_angle_alpha  84.83888
_cell_angle_beta   94.19163
_cell_angle_gamma  142.67823
_cell_volume       224.52523
_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 0.24817 0.65682 0.67433 1.00000
  Hg2 Hg 0.75183 0.34318 0.32567 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
  N1 N 0.62915 0.80169 0.89723 1.00000
  N2 N 0.37085 0.19831 0.10277 1.00000
  N3 N 0.86939 0.29562 0.89691 1.00000
  N4 N 0.13061 0.70438 0.10309 1.00000
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