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CuNF2

Alexandria ALEX

Alex-ID: agm005692847 · Space group: C2/m (#12)

Basic Information

Formula
CuNF2
Alex-ID
agm005692847
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.64
ų
Cell a
2.9596
Å
Cell b
6.4492
Å
Cell c
7.0451
Å
α angle
106.93
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuNF2
Cu
2.00 · 25.0%
N
2.00 · 25.0%
F
4.00 · 50.0%

Energy & Stability

Energy above hull
1.3266
eV/atom
Formation energy
-0.0767
eV/atom
Corrected total energy
-30.5206
eV
Raw total energy
-30.5206
eV

Electronic Structure

Indirect band gap
0.2002
eV
Direct band gap
0.7356
eV
DOS at Fermi level
1.2750
Total magnetisation
7.9783
μB

Additional Information

Prototype ID

ABC2_792_spg166

Decomposition

Cu(NF)2 CuF2

Computed at

2023-07-13 04:48:52.845551

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: agm005692847).

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 agm005692847
data_agm005692847
_cell_length_a     2.95957
_cell_length_b     6.44923
_cell_length_c     7.04512
_cell_angle_alpha  106.93401
_cell_angle_beta   89.99126
_cell_angle_gamma  90.00262
_cell_volume       128.63919
_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
  Cu1 Cu 0.27749 0.84333 0.55120 1.00000
  Cu2 Cu 0.77747 0.34333 0.55119 1.00000
  N1 N 0.77837 0.84268 0.05227 1.00000
  N2 N 0.27824 0.34270 0.05226 1.00000
  F1 F 0.77751 0.66798 0.41344 1.00000
  F2 F 0.27751 0.16785 0.41349 1.00000
  F3 F 0.27744 0.51816 0.68974 1.00000
  F4 F 0.77744 0.01805 0.68981 1.00000
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