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Tc(HN)2

Alexandria ALEX

Alex-ID: agm070954601 · Space group: P4_332 (#212)

Basic Information

Formula
Tc(HN)2
Alex-ID
agm070954601
Elements
3
Sites
20
Space group
P4_332 (#212)
Crystal system
cubic
Volume
152.61
ų
Cell a
5.3439
Å
Cell b
5.3439
Å
Cell c
5.3439
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc(HN)2
Tc
4.00 · 20.0%
H
8.00 · 40.0%
N
8.00 · 40.0%

Energy & Stability

Energy above hull
1.6595
eV/atom
Formation energy
1.2978
eV/atom
Corrected total energy
-105.0464
eV
Raw total energy
-105.0464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7806
Total magnetisation
-0.0045
μB

Additional Information

Prototype ID

AB2C2_1086_spg96

Decomposition

H3N N2 TcN

Computed at

2024-08-07 18:51:57.665848

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: agm070954601).

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 agm070954601
data_agm070954601
_cell_length_a     5.34394
_cell_length_b     5.34394
_cell_length_c     5.34394
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.61044
_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
  Tc1 Tc 0.62500 0.62500 0.62500 1.00000
  Tc2 Tc 0.87500 0.37500 0.12500 1.00000
  Tc3 Tc 0.37500 0.12500 0.87500 1.00000
  Tc4 Tc 0.12500 0.87500 0.37500 1.00000
  H1 H 0.20386 0.20386 0.20386 1.00000
  H2 H 0.29614 0.79614 0.70386 1.00000
  H3 H 0.79614 0.70386 0.29614 1.00000
  H4 H 0.70386 0.29614 0.79614 1.00000
  H5 H 0.45386 0.95386 0.54614 1.00000
  H6 H 0.04614 0.04614 0.04614 1.00000
  H7 H 0.95386 0.54614 0.45386 1.00000
  H8 H 0.54614 0.45386 0.95386 1.00000
  N1 N 0.41384 0.41384 0.41384 1.00000
  N2 N 0.08616 0.58616 0.91384 1.00000
  N3 N 0.58616 0.91384 0.08616 1.00000
  N4 N 0.91384 0.08616 0.58616 1.00000
  N5 N 0.66384 0.16384 0.33616 1.00000
  N6 N 0.83616 0.83616 0.83616 1.00000
  N7 N 0.16384 0.33616 0.66384 1.00000
  N8 N 0.33616 0.66384 0.16384 1.00000
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