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U3V(CrN3)2

Alexandria ALEX

Alex-ID: agm033193340 · Space group: C2/m (#12)

Basic Information

Formula
U3V(CrN3)2
Alex-ID
agm033193340
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.79
ų
Cell a
7.0168
Å
Cell b
7.0168
Å
Cell c
6.2128
Å
α angle
82.67
°
β angle
82.67
°
γ angle
26.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3V(CrN3)2
U
3.00 · 25.0%
V
1.00 · 8.3%
Cr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2029
eV/atom
Formation energy
-1.1365
eV/atom
Corrected total energy
-123.5829
eV
Raw total energy
-123.5829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
11.0555
Total magnetisation
0.1262
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

U4N7 VN UVN2 Cr

Computed at

2024-10-15 05:44:57.709687

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: agm033193340).

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 agm033193340
data_agm033193340
_cell_length_a     7.01682
_cell_length_b     7.01682
_cell_length_c     6.21285
_cell_angle_alpha  82.67328
_cell_angle_beta   82.67328
_cell_angle_gamma  26.81364
_cell_volume       136.79491
_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
  U2 U 0.16604 0.16604 0.66853 1.00000
  U3 U 0.83396 0.83396 0.33147 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.16751 0.16751 0.16583 1.00000
  Cr2 Cr 0.83249 0.83249 0.83417 1.00000
  N1 N 0.66156 0.66156 0.39597 1.00000
  N2 N 0.32493 0.32493 0.06030 1.00000
  N3 N 0.33844 0.33844 0.60403 1.00000
  N4 N 0.99021 0.99021 0.73377 1.00000
  N5 N 0.00979 0.00979 0.26623 1.00000
  N6 N 0.67507 0.67507 0.93970 1.00000
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