Navigation

HEAS Data Platform · Materials Science Database

UV3(CrN3)2

Alexandria ALEX

Alex-ID: agm031878722 · Space group: C2/m (#12)

Basic Information

Formula
UV3(CrN3)2
Alex-ID
agm031878722
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.93
ų
Cell a
6.7009
Å
Cell b
6.7009
Å
Cell c
6.0732
Å
α angle
77.25
°
β angle
77.25
°
γ angle
26.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UV3(CrN3)2
U
1.00 · 8.3%
V
3.00 · 25.0%
Cr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1971
eV/atom
Formation energy
-1.0231
eV/atom
Corrected total energy
-117.8823
eV
Raw total energy
-117.8823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
7.5981
Total magnetisation
2.6063
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

U4N7 Cr2N VN CrN

Computed at

2024-10-15 04:25:21.489904

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: agm031878722).

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 agm031878722
data_agm031878722
_cell_length_a     6.70088
_cell_length_b     6.70088
_cell_length_c     6.07322
_cell_angle_alpha  77.24821
_cell_angle_beta   77.24821
_cell_angle_gamma  26.35975
_cell_volume       117.92719
_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 0.50000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.82483 0.82483 0.80590 1.00000
  V3 V 0.17517 0.17517 0.19410 1.00000
  Cr1 Cr 0.82853 0.82853 0.34401 1.00000
  Cr2 Cr 0.17147 0.17147 0.65599 1.00000
  N1 N 0.32774 0.32774 0.08379 1.00000
  N2 N 0.66854 0.66854 0.42762 1.00000
  N3 N 0.67226 0.67226 0.91621 1.00000
  N4 N 0.99877 0.99877 0.72555 1.00000
  N5 N 0.00123 0.00123 0.27445 1.00000
  N6 N 0.33146 0.33146 0.57238 1.00000
Get direct link