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CuNF

Alexandria ALEX

Alex-ID: agm005608433 · Space group: P1 (#1)

Basic Information

Formula
CuNF
Alex-ID
agm005608433
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
64.37
ų
Cell a
2.3689
Å
Cell b
3.7091
Å
Cell c
7.9693
Å
α angle
92.82
°
β angle
109.81
°
γ angle
100.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuNF
Cu
2.00 · 33.3%
N
2.00 · 33.3%
F
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4431
eV/atom
Formation energy
-0.5295
eV/atom
Corrected total energy
-30.2429
eV
Raw total energy
-30.2429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
1.9711
Total magnetisation
0.6060
μB

Additional Information

Prototype ID

ABC_10986_spg1

Decomposition

Cu(NF)2 Cu

Computed at

2023-06-18 02:07:09.509525

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: agm005608433).

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 agm005608433
data_agm005608433
_cell_length_a     2.36895
_cell_length_b     3.70913
_cell_length_c     7.96927
_cell_angle_alpha  92.82384
_cell_angle_beta   109.81110
_cell_angle_gamma  100.24771
_cell_volume       64.37301
_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 0.50716 0.59223 0.43977 1.00000
  Cu2 Cu 0.19483 0.11938 0.84943 1.00000
  N1 N 0.52245 0.21943 0.11750 1.00000
  N2 N 0.15419 0.30591 0.21218 1.00000
  F1 F 0.86032 0.05147 0.58099 1.00000
  F2 F 0.67488 0.61410 0.83221 1.00000
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