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YU2(VN2)3

Alexandria ALEX

Alex-ID: agm034841495 · Space group: C2/m (#12)

Basic Information

Formula
YU2(VN2)3
Alex-ID
agm034841495
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.54
ų
Cell a
7.0708
Å
Cell b
7.0708
Å
Cell c
6.3328
Å
α angle
79.42
°
β angle
79.42
°
γ angle
26.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YU2(VN2)3
Y
1.00 · 8.3%
U
2.00 · 16.7%
V
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2028
eV/atom
Formation energy
-1.3420
eV/atom
Corrected total energy
-120.2146
eV
Raw total energy
-120.2146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
9.6659
Total magnetisation
1.5398
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Y5UN6 UVN2 VN

Computed at

2024-10-15 13:04:29.916122

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: agm034841495).

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 agm034841495
data_agm034841495
_cell_length_a     7.07076
_cell_length_b     7.07076
_cell_length_c     6.33282
_cell_angle_alpha  79.41795
_cell_angle_beta   79.41795
_cell_angle_gamma  26.25322
_cell_volume       137.53789
_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 0.50000 0.50000 0.00000 1.00000
  U1 U 0.16807 0.16807 0.66839 1.00000
  U2 U 0.83193 0.83193 0.33161 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.16238 0.16238 0.17832 1.00000
  V3 V 0.83762 0.83762 0.82168 1.00000
  N1 N 0.67461 0.67461 0.93177 1.00000
  N2 N 0.34352 0.34352 0.59958 1.00000
  N3 N 0.32539 0.32539 0.06823 1.00000
  N4 N 0.00045 0.00045 0.27254 1.00000
  N5 N 0.99955 0.99955 0.72746 1.00000
  N6 N 0.65648 0.65648 0.40042 1.00000
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