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YV4N5

Alexandria ALEX

Alex-ID: agm064046548 · Space group: I4/mmm (#139)

Basic Information

Formula
YV4N5
Alex-ID
agm064046548
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
101.37
ų
Cell a
10.9654
Å
Cell b
10.9654
Å
Cell c
10.9654
Å
α angle
163.90
°
β angle
163.90
°
γ angle
22.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YV4N5
Y
1.00 · 10.0%
V
4.00 · 40.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.3871
eV/atom
Formation energy
-1.0723
eV/atom
Corrected total energy
-93.4227
eV
Raw total energy
-93.4227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
8.2628
Total magnetisation
0.0445
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

VN YN

Computed at

2024-10-15 00:21:55.286012

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: agm064046548).

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 agm064046548
data_agm064046548
_cell_length_a     10.96541
_cell_length_b     10.96541
_cell_length_c     10.96541
_cell_angle_alpha  163.90039
_cell_angle_beta   163.90039
_cell_angle_gamma  22.84447
_cell_volume       101.37077
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.38847 0.38847 0.00000 1.00000
  V2 V 0.79837 0.79837 0.00000 1.00000
  V3 V 0.20163 0.20163 0.00000 1.00000
  V4 V 0.61153 0.61153 0.00000 1.00000
  N1 N 0.10953 0.10953 0.00000 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.89047 0.89047 0.00000 1.00000
  N4 N 0.29739 0.29739 0.00000 1.00000
  N5 N 0.70261 0.70261 0.00000 1.00000
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