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SnHgN2

Alexandria ALEX

Alex-ID: agm005696593 · Space group: P1 (#1)

Basic Information

Formula
SnHgN2
Alex-ID
agm005696593
Elements
3
Sites
4
Space group
P1 (#1)
Crystal system
triclinic
Volume
147.55
ų
Cell a
5.2920
Å
Cell b
3.1432
Å
Cell c
10.5408
Å
α angle
103.17
°
β angle
70.80
°
γ angle
72.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnHgN2
Sn
1.00 · 25.0%
Hg
1.00 · 25.0%
N
2.00 · 50.0%

Energy & Stability

Energy above hull
0.1631
eV/atom
Formation energy
0.0186
eV/atom
Corrected total energy
-20.1942
eV
Raw total energy
-20.1942
eV

Electronic Structure

Indirect band gap
0.1400
eV
Direct band gap
0.7023
eV
DOS at Fermi level
0.5639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8972_spg1

Decomposition

HgN2 Sn

Computed at

2023-07-14 16:59:12.793302

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: agm005696593).

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 agm005696593
data_agm005696593
_cell_length_a     5.29197
_cell_length_b     3.14321
_cell_length_c     10.54077
_cell_angle_alpha  103.16917
_cell_angle_beta   70.79715
_cell_angle_gamma  72.80099
_cell_volume       147.54652
_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
  Sn1 Sn 0.30186 0.75381 0.13820 1.00000
  Hg1 Hg 0.68007 0.14257 0.25374 1.00000
  N1 N 0.98022 0.18394 0.64611 1.00000
  N2 N 0.73682 0.34567 0.70068 1.00000
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