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Ta(NF2)3

Alexandria ALEX

Alex-ID: agm005289443 · Space group: P-1 (#2)

Basic Information

Formula
Ta(NF2)3
Alex-ID
agm005289443
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
242.53
ų
Cell a
6.7245
Å
Cell b
6.5752
Å
Cell c
8.5565
Å
α angle
112.86
°
β angle
83.98
°
γ angle
134.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(NF2)3
Ta
1.00 · 10.0%
N
3.00 · 30.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
1.4016
eV/atom
Formation energy
-0.8793
eV/atom
Corrected total energy
-53.0267
eV
Raw total energy
-53.0267
eV

Electronic Structure

Indirect band gap
1.0806
eV
Direct band gap
1.0828
eV
DOS at Fermi level
-0.0138
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB3C6_875_spg2

Decomposition

NF3 N2 TaF5

Computed at

2023-04-21 10:31:03.178522

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: agm005289443).

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 agm005289443
data_agm005289443
_cell_length_a     6.72448
_cell_length_b     6.57518
_cell_length_c     8.55654
_cell_angle_alpha  112.85955
_cell_angle_beta   83.97510
_cell_angle_gamma  134.07346
_cell_volume       242.53023
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.00000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
  N3 N 0.00000 0.50000 0.50000 1.00000
  F1 F 0.27261 0.28603 0.21876 1.00000
  F2 F 0.72739 0.71397 0.78124 1.00000
  F3 F 0.25650 0.95870 0.88750 1.00000
  F4 F 0.74350 0.04130 0.11250 1.00000
  F5 F 0.17338 0.34154 0.94846 1.00000
  F6 F 0.82662 0.65846 0.05154 1.00000
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