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V6H3N

Alexandria ALEX

Alex-ID: agm003575643 · Space group: Cmc2_1 (#36)

Basic Information

Formula
V6H3N
Alex-ID
agm003575643
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
196.87
ų
Cell a
4.2457
Å
Cell b
6.9673
Å
Cell c
6.9673
Å
α angle
107.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6H3N
V
12.00 · 60.0%
H
6.00 · 30.0%
N
2.00 · 10.0%

Energy & Stability

Energy above hull
0.3933
eV/atom
Formation energy
-0.1046
eV/atom
Corrected total energy
-146.8591
eV
Raw total energy
-146.8591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
15.3713
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C6_306_spg36

Decomposition

V3H2N V3H2 V2N

Computed at

2022-03-29 08:12:33.163260

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: agm003575643).

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 agm003575643
data_agm003575643
_cell_length_a     4.24574
_cell_length_b     6.96733
_cell_length_c     6.96733
_cell_angle_alpha  107.21130
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.87427
_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 0.15970 0.71996 0.60138 1.00000
  V2 V 0.65970 0.60138 0.71996 1.00000
  V3 V 0.16079 0.49858 0.89680 1.00000
  V4 V 0.66079 0.89680 0.49858 1.00000
  V5 V 0.17862 0.05528 0.94472 1.00000
  V6 V 0.66998 0.21411 0.78589 1.00000
  V7 V 0.16998 0.78589 0.21411 1.00000
  V8 V 0.67862 0.94472 0.05528 1.00000
  V9 V 0.16079 0.10320 0.50142 1.00000
  V10 V 0.66079 0.50142 0.10320 1.00000
  V11 V 0.15970 0.39862 0.28004 1.00000
  V12 V 0.65970 0.28004 0.39862 1.00000
  H1 H 0.49448 0.87674 0.76491 1.00000
  H2 H 0.99448 0.76491 0.87674 1.00000
  H3 H 0.34082 0.45537 0.54463 1.00000
  H4 H 0.84082 0.54463 0.45537 1.00000
  H5 H 0.99448 0.12326 0.23509 1.00000
  H6 H 0.49448 0.23509 0.12326 1.00000
  N1 N 0.16599 0.22436 0.77564 1.00000
  N2 N 0.66599 0.77564 0.22436 1.00000
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