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HgTeN

Alexandria ALEX

Alex-ID: agm005609563 · Space group: P-1 (#2)

Basic Information

Formula
HgTeN
Alex-ID
agm005609563
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
208.67
ų
Cell a
10.1066
Å
Cell b
7.8376
Å
Cell c
10.5677
Å
α angle
89.57
°
β angle
91.12
°
γ angle
165.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgTeN
Hg
2.00 · 33.3%
Te
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1178
eV/atom
Formation energy
-0.0514
eV/atom
Corrected total energy
-23.2185
eV
Raw total energy
-23.2185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0911
eV
DOS at Fermi level
1.3720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5242_spg5

Decomposition

HgTeN2 HgTe

Computed at

2023-06-18 09:19:19.065612

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: agm005609563).

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 agm005609563
data_agm005609563
_cell_length_a     10.10660
_cell_length_b     7.83765
_cell_length_c     10.56765
_cell_angle_alpha  89.57289
_cell_angle_beta   91.12397
_cell_angle_gamma  165.54649
_cell_volume       208.66794
_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 0.76994 0.20914 0.53752 1.00000
  Hg2 Hg 0.91031 0.74973 0.52970 1.00000
  Te1 Te 0.12762 0.25878 0.32666 1.00000
  Te2 Te 0.55255 0.69998 0.74052 1.00000
  N1 N 0.97994 0.70885 0.03681 1.00000
  N2 N 0.70286 0.25223 0.03039 1.00000
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