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Tc3N4

Alexandria ALEX

Alex-ID: agm070977591 · Space group: Im-3m (#229)

Basic Information

Formula
Tc3N4
Alex-ID
agm070977591
Elements
2
Sites
14
Space group
Im-3m (#229)
Crystal system
cubic
Volume
216.21
ų
Cell a
6.5488
Å
Cell b
6.5488
Å
Cell c
6.5488
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc3N4
Tc
6.00 · 42.9%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.9704
eV/atom
Formation energy
0.8142
eV/atom
Corrected total energy
-114.4174
eV
Raw total energy
-114.4174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_2220_spg229

Decomposition

TcN N2

Computed at

2024-10-25 09:18:40.466606

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: agm070977591).

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 agm070977591
data_agm070977591
_cell_length_a     6.54885
_cell_length_b     6.54885
_cell_length_c     6.54885
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       216.20837
_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 0.71106 0.71106 0.00000 1.00000
  Tc2 Tc 0.28894 0.28894 0.00000 1.00000
  Tc3 Tc 0.00000 0.71106 0.71106 1.00000
  Tc4 Tc 0.00000 0.28894 0.28894 1.00000
  Tc5 Tc 0.71106 0.00000 0.71106 1.00000
  Tc6 Tc 0.28894 0.00000 0.28894 1.00000
  N1 N 0.31848 0.31848 0.31848 1.00000
  N2 N 0.00000 0.68152 0.00000 1.00000
  N3 N 0.68152 0.00000 0.00000 1.00000
  N4 N 0.00000 0.00000 0.68152 1.00000
  N5 N 0.00000 0.31848 0.00000 1.00000
  N6 N 0.68152 0.68152 0.68152 1.00000
  N7 N 0.31848 0.00000 0.00000 1.00000
  N8 N 0.00000 0.00000 0.31848 1.00000
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