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Hg2TeN2

Alexandria ALEX

Alex-ID: agm002998541 · Space group: P4/mbm (#127)

Basic Information

Formula
Hg2TeN2
Alex-ID
agm002998541
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
195.67
ų
Cell a
6.9061
Å
Cell b
6.9061
Å
Cell c
4.1026
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2TeN2
Te
2.00 · 20.0%
Hg
4.00 · 40.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
1.2274
eV/atom
Formation energy
1.0564
eV/atom
Corrected total energy
-28.9734
eV
Raw total energy
-28.9734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_612_spg127

Decomposition

HgTe HgN2

Computed at

2023-03-26 10:00:25.596843

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: agm002998541).

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 agm002998541
data_agm002998541
_cell_length_a     6.90615
_cell_length_b     6.90615
_cell_length_c     4.10264
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.67478
_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
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.14971 0.64971 0.50000 1.00000
  Hg2 Hg 0.64971 0.85029 0.50000 1.00000
  Hg3 Hg 0.85029 0.35029 0.50000 1.00000
  Hg4 Hg 0.35029 0.14971 0.50000 1.00000
  N1 N 0.21711 0.71711 0.00000 1.00000
  N2 N 0.71711 0.78289 0.00000 1.00000
  N3 N 0.78289 0.28289 0.00000 1.00000
  N4 N 0.28289 0.21711 0.00000 1.00000
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