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Ta2Fe(NF2)6

Alexandria ALEX

Alex-ID: agm005282147 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Ta2Fe(NF2)6
Alex-ID
agm005282147
Elements
4
Sites
21
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
541.70
ų
Cell a
9.1501
Å
Cell b
9.1501
Å
Cell c
9.1501
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Fe(NF2)6
Ta
2.00 · 9.5%
Fe
1.00 · 4.8%
N
6.00 · 28.6%
F
12.00 · 57.1%

Energy & Stability

Energy above hull
1.5232
eV/atom
Formation energy
-0.9399
eV/atom
Corrected total energy
-116.6668
eV
Raw total energy
-113.9338
eV

Electronic Structure

Indirect band gap
0.0852
eV
Direct band gap
0.0852
eV
DOS at Fermi level
26.2777
Total magnetisation
12.3666
μB

Additional Information

Prototype ID

AB2C6D12_33_spg225

Decomposition

Fe(NF)2 TaF5 N2

Computed at

2023-05-08 17:05:01.774768

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: agm005282147).

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 agm005282147
data_agm005282147
_cell_length_a     9.15006
_cell_length_b     9.15006
_cell_length_c     9.15006
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       541.69667
_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 0.75000 0.75000 0.75000 1.00000
  Ta2 Ta 0.25000 0.25000 0.25000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  N1 N 0.34517 0.65483 0.65483 1.00000
  N2 N 0.34517 0.34517 0.65483 1.00000
  N3 N 0.34517 0.65483 0.34517 1.00000
  N4 N 0.65483 0.34517 0.34517 1.00000
  N5 N 0.65483 0.65483 0.34517 1.00000
  N6 N 0.65483 0.34517 0.65483 1.00000
  F1 F 0.60135 0.89865 0.89865 1.00000
  F2 F 0.60135 0.60135 0.89865 1.00000
  F3 F 0.60135 0.89865 0.60135 1.00000
  F4 F 0.89865 0.60135 0.60135 1.00000
  F5 F 0.89865 0.89865 0.60135 1.00000
  F6 F 0.89865 0.60135 0.89865 1.00000
  F7 F 0.39865 0.10135 0.10135 1.00000
  F8 F 0.39865 0.39865 0.10135 1.00000
  F9 F 0.39865 0.10135 0.39865 1.00000
  F10 F 0.10135 0.39865 0.39865 1.00000
  F11 F 0.10135 0.10135 0.39865 1.00000
  F12 F 0.10135 0.39865 0.10135 1.00000
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