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NaUVN4

Alexandria ALEX

Alex-ID: agm005055419 · Space group: P2_1/m (#11)

Basic Information

Formula
NaUVN4
Alex-ID
agm005055419
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
220.72
ų
Cell a
5.7390
Å
Cell b
5.5513
Å
Cell c
7.3119
Å
α angle
90.00
°
β angle
108.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaUVN4
Na
2.00 · 14.3%
U
2.00 · 14.3%
V
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2027
eV/atom
Formation energy
-1.0063
eV/atom
Corrected total energy
-121.1596
eV
Raw total energy
-121.1596
eV

Electronic Structure

Indirect band gap
0.8437
eV
Direct band gap
0.9685
eV
DOS at Fermi level
-0.0334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_629_spg11

Decomposition

NaVN2 UN2

Computed at

2022-07-15 18:48:50.599129

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: agm005055419).

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 agm005055419
data_agm005055419
_cell_length_a     5.73896
_cell_length_b     5.55128
_cell_length_c     7.31187
_cell_angle_alpha  90.00000
_cell_angle_beta   108.64200
_cell_angle_gamma  90.00000
_cell_volume       220.72409
_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
  Na1 Na 0.35199 0.75000 0.85949 1.00000
  Na2 Na 0.64801 0.25000 0.14051 1.00000
  U1 U 0.77034 0.75000 0.45424 1.00000
  U2 U 0.22966 0.25000 0.54576 1.00000
  V1 V 0.22007 0.75000 0.31323 1.00000
  V2 V 0.77993 0.25000 0.68677 1.00000
  N1 N 0.98622 0.49342 0.67898 1.00000
  N2 N 0.01378 0.99342 0.32102 1.00000
  N3 N 0.01378 0.50658 0.32102 1.00000
  N4 N 0.98622 0.00658 0.67898 1.00000
  N5 N 0.47343 0.75000 0.20618 1.00000
  N6 N 0.52657 0.25000 0.79382 1.00000
  N7 N 0.43899 0.75000 0.54724 1.00000
  N8 N 0.56101 0.25000 0.45276 1.00000
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