Navigation

HEAS Data Platform · Materials Science Database

TcN2F

Alexandria ALEX

Alex-ID: agm073663682 · Space group: P3_112 (#151)

Basic Information

Formula
TcN2F
Alex-ID
agm073663682
Elements
3
Sites
12
Space group
P3_112 (#151)
Crystal system
trigonal
Volume
194.55
ų
Cell a
5.8657
Å
Cell b
5.8657
Å
Cell c
6.5293
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcN2F
Tc
3.00 · 25.0%
N
6.00 · 50.0%
F
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.7893
eV/atom
Corrected total energy
-92.5466
eV
Raw total energy
-92.5466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0458
eV
DOS at Fermi level
5.4831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_12394_spg151

Decomposition

TcN N2 TcF4

Computed at

2024-12-28 06:52:56

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: agm073663682).

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 agm073663682
data_agm073663682
_cell_length_a     5.86571
_cell_length_b     5.86571
_cell_length_c     6.52928
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       194.55284
_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 0.91674 0.08326 0.83333 1.00000
  Tc2 Tc 0.91674 0.83348 0.16667 1.00000
  Tc3 Tc 0.16652 0.08326 0.50000 1.00000
  N1 N 0.42822 0.39542 0.37418 1.00000
  N2 N 0.60458 0.03281 0.70751 1.00000
  N3 N 0.96719 0.57178 0.04085 1.00000
  N4 N 0.60458 0.57178 0.29249 1.00000
  N5 N 0.96719 0.39542 0.95915 1.00000
  N6 N 0.42822 0.03281 0.62582 1.00000
  F1 F 0.88047 0.11953 0.33333 1.00000
  F2 F 0.88047 0.76095 0.66667 1.00000
  F3 F 0.23905 0.11953 0.00000 1.00000
Get direct link