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TcNCl2

Alexandria ALEX

Alex-ID: agm002860733 · Space group: I-42d (#122)

Basic Information

Formula
TcNCl2
Alex-ID
agm002860733
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
136.59
ų
Cell a
6.0062
Å
Cell b
6.0062
Å
Cell c
5.6899
Å
α angle
58.14
°
β angle
58.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcNCl2
N
2.00 · 25.0%
Tc
2.00 · 25.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
2.0150
eV/atom
Formation energy
1.2135
eV/atom
Corrected total energy
-31.9447
eV
Raw total energy
-31.9447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0623
eV
DOS at Fermi level
7.8252
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

TcN N2 TcCl3

Computed at

2016-01-28 23:06:01

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: agm002860733).

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 agm002860733
data_agm002860733
_cell_length_a     6.00616
_cell_length_b     6.00616
_cell_length_c     5.68988
_cell_angle_alpha  58.14350
_cell_angle_beta   58.14350
_cell_angle_gamma  90.00000
_cell_volume       136.59479
_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 0.50000 0.50000 0.00000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 1.00000
  Cl1 Cl 0.63491 0.12500 0.25000 1.00000
  Cl2 Cl 0.11509 0.62500 0.25000 1.00000
  Cl3 Cl 0.37500 0.36509 0.75000 1.00000
  Cl4 Cl 0.87500 0.88491 0.75000 1.00000
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