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Tc(HgN)2

Alexandria ALEX

Alex-ID: agm002998533 · Space group: P4/mbm (#127)

Basic Information

Formula
Tc(HgN)2
Alex-ID
agm002998533
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
155.02
ų
Cell a
7.1188
Å
Cell b
7.1188
Å
Cell c
3.0589
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc(HgN)2
N
4.00 · 40.0%
Hg
4.00 · 40.0%
Tc
2.00 · 20.0%

Energy & Stability

Energy above hull
2.0921
eV/atom
Formation energy
1.9371
eV/atom
Corrected total energy
-34.6146
eV
Raw total energy
-34.6146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1625
Total magnetisation
5.2594
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Tc2N HgN2 Hg

Computed at

2016-12-05 14:33:12

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: agm002998533).

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 agm002998533
data_agm002998533
_cell_length_a     7.11879
_cell_length_b     7.11879
_cell_length_c     3.05887
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       155.01505
_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
  N1 N 0.18095 0.68095 0.50000 1.00000
  N2 N 0.68095 0.81905 0.50000 1.00000
  N3 N 0.81905 0.31905 0.50000 1.00000
  N4 N 0.31905 0.18095 0.50000 1.00000
  Hg1 Hg 0.36436 0.86436 0.00000 1.00000
  Hg2 Hg 0.86436 0.63564 0.00000 1.00000
  Hg3 Hg 0.63564 0.13564 0.00000 1.00000
  Hg4 Hg 0.13564 0.36436 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
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