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TiN2F5

Alexandria ALEX

Alex-ID: agm005277207 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
TiN2F5
Alex-ID
agm005277207
Elements
3
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
544.37
ų
Cell a
6.1318
Å
Cell b
7.7278
Å
Cell c
11.4882
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiN2F5
Ti
4.00 · 12.5%
N
8.00 · 25.0%
F
20.00 · 62.5%

Energy & Stability

Energy above hull
1.1811
eV/atom
Formation energy
-1.2921
eV/atom
Corrected total energy
-164.9562
eV
Raw total energy
-164.9562
eV

Electronic Structure

Indirect band gap
1.0556
eV
Direct band gap
1.0556
eV
DOS at Fermi level
-0.0450
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

AB2C5_36_spg62

Decomposition

Ti(NF2)2 NF3 TiF4

Computed at

2024-10-06 06:30:54

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: agm005277207).

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 agm005277207
data_agm005277207
_cell_length_a     6.13179
_cell_length_b     7.72783
_cell_length_c     11.48823
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       544.37469
_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
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.00000 0.50000 1.00000
  Ti3 Ti 0.00000 0.50000 0.00000 1.00000
  Ti4 Ti 0.50000 0.50000 0.50000 1.00000
  N1 N 0.72115 0.25000 0.67392 1.00000
  N2 N 0.27885 0.75000 0.32608 1.00000
  N3 N 0.77885 0.75000 0.17392 1.00000
  N4 N 0.22115 0.25000 0.82608 1.00000
  N5 N 0.99504 0.25000 0.31872 1.00000
  N6 N 0.00496 0.75000 0.68128 1.00000
  N7 N 0.50496 0.75000 0.81872 1.00000
  N8 N 0.49504 0.25000 0.18128 1.00000
  F1 F 0.31645 0.53039 0.36140 1.00000
  F2 F 0.68355 0.46961 0.63860 1.00000
  F3 F 0.18355 0.46961 0.86140 1.00000
  F4 F 0.68355 0.03039 0.63860 1.00000
  F5 F 0.81645 0.53039 0.13860 1.00000
  F6 F 0.31645 0.96961 0.36140 1.00000
  F7 F 0.81645 0.96961 0.13860 1.00000
  F8 F 0.18355 0.03039 0.86140 1.00000
  F9 F 0.53213 0.25000 0.46453 1.00000
  F10 F 0.46787 0.75000 0.53547 1.00000
  F11 F 0.96787 0.75000 0.96453 1.00000
  F12 F 0.03213 0.25000 0.03547 1.00000
  F13 F 0.23864 0.95119 0.08531 1.00000
  F14 F 0.76136 0.04881 0.91469 1.00000
  F15 F 0.26136 0.04881 0.58531 1.00000
  F16 F 0.76136 0.45119 0.91469 1.00000
  F17 F 0.73864 0.95119 0.41469 1.00000
  F18 F 0.23864 0.54881 0.08531 1.00000
  F19 F 0.73864 0.54881 0.41469 1.00000
  F20 F 0.26136 0.45119 0.58531 1.00000
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