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VH12C2(NF)6

Alexandria ALEX

Alex-ID: agm006305366 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
VH12C2(NF)6
Alex-ID
agm006305366
Elements
5
Sites
27
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.15
ų
Cell a
7.3611
Å
Cell b
7.3611
Å
Cell c
6.5882
Å
α angle
69.39
°
β angle
110.61
°
γ angle
119.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VH12C2(NF)6
V
1.00 · 3.7%
H
12.00 · 44.4%
C
2.00 · 7.4%
N
6.00 · 22.2%
F
6.00 · 22.2%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-1.2713
eV/atom
Corrected total energy
-157.0058
eV
Raw total energy
-155.3238
eV

Electronic Structure

Indirect band gap
1.8321
eV
Direct band gap
1.8386
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0151
μB

Additional Information

Prototype ID

AB2C6D6E12_1_spg12

Decomposition

H3N2F3 HC2N3 H4NF VF3 N2

Computed at

2025-02-27 06:34:16

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: agm006305366).

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 agm006305366
data_agm006305366
_cell_length_a     7.36114
_cell_length_b     7.36114
_cell_length_c     6.58818
_cell_angle_alpha  69.38615
_cell_angle_beta   110.61385
_cell_angle_gamma  119.33440
_cell_volume       284.14604
_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 0.50000 0.50000 0.00000 1.00000
  H1 H 0.48712 0.19766 0.74053 1.00000
  H2 H 0.80234 0.51288 0.74053 1.00000
  H3 H 0.49031 0.96053 0.74521 1.00000
  H4 H 0.03947 0.50969 0.74521 1.00000
  H5 H 0.80807 0.95674 0.75024 1.00000
  H6 H 0.04326 0.19193 0.75024 1.00000
  H7 H 0.19193 0.04326 0.24976 1.00000
  H8 H 0.95674 0.80807 0.24976 1.00000
  H9 H 0.50969 0.03947 0.25479 1.00000
  H10 H 0.96053 0.49031 0.25479 1.00000
  H11 H 0.51288 0.80234 0.25947 1.00000
  H12 H 0.19766 0.48712 0.25947 1.00000
  C1 C 0.22469 0.77531 0.27108 1.00000
  C2 C 0.77531 0.22469 0.72892 1.00000
  N1 N 0.56582 0.12247 0.72534 1.00000
  N2 N 0.87753 0.43418 0.72534 1.00000
  N3 N 0.88053 0.11947 0.72810 1.00000
  N4 N 0.11947 0.88053 0.27190 1.00000
  N5 N 0.43418 0.87753 0.27466 1.00000
  N6 N 0.12247 0.56582 0.27466 1.00000
  F1 F 0.65773 0.34227 0.17756 1.00000
  F2 F 0.34227 0.65773 0.82244 1.00000
  F3 F 0.70118 0.66173 0.81540 1.00000
  F4 F 0.33827 0.29882 0.81540 1.00000
  F5 F 0.66173 0.70118 0.18460 1.00000
  F6 F 0.29882 0.33827 0.18460 1.00000
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