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YV2N3

Alexandria ALEX

Alex-ID: agm039619600 · Space group: C2/m (#12)

Basic Information

Formula
YV2N3
Alex-ID
agm039619600
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
130.42
ų
Cell a
5.5059
Å
Cell b
5.5059
Å
Cell c
5.3072
Å
α angle
81.33
°
β angle
81.33
°
γ angle
121.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YV2N3
Y
2.00 · 16.7%
V
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2450
eV/atom
Formation energy
-1.2846
eV/atom
Corrected total energy
-112.5301
eV
Raw total energy
-112.5301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
4.8997
Total magnetisation
2.2098
μB

Additional Information

Prototype ID

AB2C3_4589_spg1

Decomposition

VN YN

Computed at

2024-10-14 20:29:40.624045

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: agm039619600).

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 agm039619600
data_agm039619600
_cell_length_a     5.50585
_cell_length_b     5.50585
_cell_length_c     5.30724
_cell_angle_alpha  81.32509
_cell_angle_beta   81.32509
_cell_angle_gamma  121.53568
_cell_volume       130.42123
_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
  Y1 Y 0.66926 0.33074 0.00000 1.00000
  Y2 Y 0.33074 0.66926 0.00000 1.00000
  V1 V 0.86686 0.13314 0.50000 1.00000
  V2 V 0.13314 0.86686 0.50000 1.00000
  V3 V 0.50000 0.50000 0.50000 1.00000
  V4 V 0.00000 0.00000 0.00000 1.00000
  N1 N 0.60378 0.91270 0.27815 1.00000
  N2 N 0.76611 0.76611 0.73615 1.00000
  N3 N 0.39622 0.08730 0.72185 1.00000
  N4 N 0.91270 0.60378 0.27815 1.00000
  N5 N 0.23389 0.23389 0.26385 1.00000
  N6 N 0.08730 0.39622 0.72185 1.00000
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