Navigation

HEAS Data Platform · Materials Science Database

U(V2N3)2

Alexandria ALEX

Alex-ID: agm026782874 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
U(V2N3)2
Alex-ID
agm026782874
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
212.71
ų
Cell a
5.0420
Å
Cell b
5.0420
Å
Cell c
14.6122
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(V2N3)2
U
2.00 · 9.1%
V
8.00 · 36.4%
N
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1519
eV/atom
Formation energy
-1.2719
eV/atom
Corrected total energy
-218.9372
eV
Raw total energy
-218.9372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.6160
Total magnetisation
2.1334
μB

Additional Information

Prototype ID

AB4C6_303_spg63

Decomposition

UN2 VN

Computed at

2024-10-22 16:54:42.465446

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: agm026782874).

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 agm026782874
data_agm026782874
_cell_length_a     5.04199
_cell_length_b     5.04199
_cell_length_c     14.61224
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.06668
_cell_volume       212.71031
_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
  U1 U 0.33865 0.66135 0.75000 1.00000
  U2 U 0.66135 0.33865 0.25000 1.00000
  V1 V 0.15048 0.84952 0.04183 1.00000
  V2 V 0.60003 0.39997 0.62290 1.00000
  V3 V 0.84952 0.15048 0.95817 1.00000
  V4 V 0.39997 0.60003 0.37710 1.00000
  V5 V 0.15048 0.84952 0.45817 1.00000
  V6 V 0.84952 0.15048 0.54183 1.00000
  V7 V 0.39997 0.60003 0.12290 1.00000
  V8 V 0.60003 0.39997 0.87710 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.96222 0.03778 0.84210 1.00000
  N4 N 0.03778 0.96222 0.15790 1.00000
  N5 N 0.03778 0.96222 0.34210 1.00000
  N6 N 0.96222 0.03778 0.65790 1.00000
  N7 N 0.23572 0.76428 0.90954 1.00000
  N8 N 0.76428 0.23572 0.09046 1.00000
  N9 N 0.76428 0.23572 0.40954 1.00000
  N10 N 0.23572 0.76428 0.59046 1.00000
  N11 N 0.65954 0.34046 0.75000 1.00000
  N12 N 0.34046 0.65954 0.25000 1.00000
Get direct link