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UV2N3

Alexandria ALEX

Alex-ID: agm033137103 · Space group: Cmcm (#63)

Basic Information

Formula
UV2N3
Alex-ID
agm033137103
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
126.53
ų
Cell a
7.0845
Å
Cell b
7.0845
Å
Cell c
5.9955
Å
α angle
89.99
°
β angle
89.99
°
γ angle
24.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UV2N3
U
2.00 · 16.7%
V
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
-1.3716
eV/atom
Corrected total energy
-123.2245
eV
Raw total energy
-123.2245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.6873
Total magnetisation
0.6575
μB

Additional Information

Prototype ID

AB2C3_1620_spg63

Decomposition

UVN2 VN

Computed at

2024-10-22 02:29:37.477071

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: agm033137103).

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 agm033137103
data_agm033137103
_cell_length_a     7.08448
_cell_length_b     7.08448
_cell_length_c     5.99547
_cell_angle_alpha  89.98670
_cell_angle_beta   89.98670
_cell_angle_gamma  24.86620
_cell_volume       126.53363
_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 0.81826 0.81826 0.25009 1.00000
  U2 U 0.18174 0.18174 0.74991 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.50000 0.50000 0.50000 1.00000
  V3 V 0.87414 0.87414 0.75010 1.00000
  V4 V 0.12586 0.12586 0.24990 1.00000
  N1 N 0.34658 0.34658 0.96879 1.00000
  N2 N 0.65341 0.65341 0.46864 1.00000
  N3 N 0.65342 0.65342 0.03121 1.00000
  N4 N 0.01438 0.01438 0.74999 1.00000
  N5 N 0.98562 0.98562 0.25001 1.00000
  N6 N 0.34659 0.34659 0.53136 1.00000
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