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V2CuH14C2N2(OF2)4

Alexandria ALEX

Alex-ID: agm005246159 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
V2CuH14C2N2(OF2)4
Alex-ID
agm005246159
Elements
7
Sites
33
Space group
P-1 (#2)
Crystal system
triclinic
Volume
310.83
ų
Cell a
6.8173
Å
Cell b
6.9964
Å
Cell c
7.5123
Å
α angle
81.22
°
β angle
66.90
°
γ angle
70.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2CuH14C2N2(OF2)4
V
2.00 · 6.1%
Cu
1.00 · 3.0%
H
14.00 · 42.4%
C
2.00 · 6.1%
N
2.00 · 6.1%
O
4.00 · 12.1%
F
8.00 · 24.2%

Energy & Stability

Energy above hull
0.1288
eV/atom
Formation energy
-1.5416
eV/atom
Corrected total energy
-184.1753
eV
Raw total energy
-178.0022
eV

Electronic Structure

Indirect band gap
0.6579
eV
Direct band gap
0.6677
eV
DOS at Fermi level
-0.4042
Total magnetisation
2.9901
μB

Additional Information

Prototype ID

AB2C2D2E4F8G14_0_spg2

Decomposition

VH6(OF)3 H4NF VF3 CO2 C Cu

Computed at

2023-06-10 06:32:35.402790

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: agm005246159).

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 agm005246159
data_agm005246159
_cell_length_a     6.81734
_cell_length_b     6.99645
_cell_length_c     7.51231
_cell_angle_alpha  81.21979
_cell_angle_beta   66.90062
_cell_angle_gamma  70.63321
_cell_volume       310.83358
_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
  V1 V 0.54714 0.65748 0.30147 1.00000
  V2 V 0.45286 0.34252 0.69853 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  H1 H 0.02792 0.90876 0.29868 1.00000
  H2 H 0.97208 0.09124 0.70132 1.00000
  H3 H 0.86352 0.14888 0.35190 1.00000
  H4 H 0.13648 0.85112 0.64810 1.00000
  H5 H 0.75737 0.98460 0.31020 1.00000
  H6 H 0.24263 0.01540 0.68980 1.00000
  H7 H 0.83820 0.21829 0.04117 1.00000
  H8 H 0.16180 0.78171 0.95883 1.00000
  H9 H 0.12090 0.14049 0.02419 1.00000
  H10 H 0.87910 0.85951 0.97581 1.00000
  H11 H 0.75291 0.65997 0.83244 1.00000
  H12 H 0.24709 0.34003 0.16756 1.00000
  H13 H 0.68833 0.82183 0.67435 1.00000
  H14 H 0.31167 0.17817 0.32565 1.00000
  C1 C 0.97392 0.08918 0.06065 1.00000
  C2 C 0.02608 0.91082 0.93935 1.00000
  N1 N 0.90218 0.02742 0.26902 1.00000
  N2 N 0.09782 0.97258 0.73098 1.00000
  O1 O 0.64443 0.62737 0.06516 1.00000
  O2 O 0.35557 0.37263 0.93484 1.00000
  O3 O 0.81455 0.71085 0.69439 1.00000
  O4 O 0.18545 0.28915 0.30561 1.00000
  F1 F 0.22494 0.72882 0.36526 1.00000
  F2 F 0.77506 0.27118 0.63474 1.00000
  F3 F 0.16026 0.37872 0.67443 1.00000
  F4 F 0.83974 0.62128 0.32557 1.00000
  F5 F 0.55881 0.36937 0.38402 1.00000
  F6 F 0.44119 0.63063 0.61598 1.00000
  F7 F 0.50343 0.94393 0.32218 1.00000
  F8 F 0.49657 0.05607 0.67782 1.00000
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