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U2Al(VN2)3

Alexandria ALEX

Alex-ID: agm035280709 · Space group: C2/m (#12)

Basic Information

Formula
U2Al(VN2)3
Alex-ID
agm035280709
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.63
ų
Cell a
6.9025
Å
Cell b
6.9025
Å
Cell c
6.2462
Å
α angle
78.43
°
β angle
78.43
°
γ angle
25.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Al(VN2)3
U
2.00 · 16.7%
Al
1.00 · 8.3%
V
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2765
eV/atom
Formation energy
-1.2185
eV/atom
Corrected total energy
-116.0147
eV
Raw total energy
-116.0147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
9.8684
Total magnetisation
0.6883
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

UVN2 AlN VN

Computed at

2024-10-22 13:54:08.624753

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: agm035280709).

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 agm035280709
data_agm035280709
_cell_length_a     6.90254
_cell_length_b     6.90254
_cell_length_c     6.24625
_cell_angle_alpha  78.43293
_cell_angle_beta   78.43293
_cell_angle_gamma  25.99063
_cell_volume       127.62558
_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 0.83776 0.83776 0.32667 1.00000
  U2 U 0.16224 0.16224 0.67333 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.83681 0.83681 0.82652 1.00000
  V3 V 0.16319 0.16319 0.17348 1.00000
  N1 N 0.34128 0.34128 0.05514 1.00000
  N2 N 0.65779 0.65779 0.39779 1.00000
  N3 N 0.65872 0.65872 0.94486 1.00000
  N4 N 0.99296 0.99296 0.77033 1.00000
  N5 N 0.00704 0.00704 0.22967 1.00000
  N6 N 0.34221 0.34221 0.60221 1.00000
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