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N(ClF3)2

Alexandria ALEX

Alex-ID: agm005771377 · Space group: P1 (#1)

Basic Information

Formula
N(ClF3)2
Alex-ID
agm005771377
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
173.87
ų
Cell a
3.9652
Å
Cell b
8.5349
Å
Cell c
9.2601
Å
α angle
76.07
°
β angle
54.25
°
γ angle
45.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
N(ClF3)2
N
1.00 · 11.1%
Cl
2.00 · 22.2%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1276
eV/atom
Formation energy
-0.8972
eV/atom
Corrected total energy
-27.0584
eV
Raw total energy
-27.0584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0802
eV
DOS at Fermi level
2.8172
Total magnetisation
1.0369
μB

Additional Information

Prototype ID

AB2C6_2901_spg1

Decomposition

ClF3 N2Cl NF3

Computed at

2023-07-09 01:32:18.963515

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: agm005771377).

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 agm005771377
data_agm005771377
_cell_length_a     3.96518
_cell_length_b     8.53487
_cell_length_c     9.26011
_cell_angle_alpha  76.06638
_cell_angle_beta   54.25198
_cell_angle_gamma  45.58509
_cell_volume       173.87039
_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
  N1 N 0.06516 0.99843 0.89798 1.00000
  Cl1 Cl 0.65446 0.71802 0.44830 1.00000
  Cl2 Cl 0.51744 0.25528 0.52746 1.00000
  F1 F 0.96141 0.60125 0.23986 1.00000
  F2 F 0.10686 0.87148 0.79795 1.00000
  F3 F 0.39573 0.37232 0.70533 1.00000
  F4 F 0.45557 0.18275 0.02264 1.00000
  F5 F 0.63906 0.13837 0.34999 1.00000
  F6 F 0.20431 0.86210 0.01049 1.00000
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