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Li3U3VN8

Alexandria ALEX

Alex-ID: agm004701720 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li3U3VN8
Alex-ID
agm004701720
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
193.15
ų
Cell a
6.6768
Å
Cell b
6.6767
Å
Cell c
6.3163
Å
α angle
121.91
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3U3VN8
Li
3.00 · 20.0%
U
3.00 · 20.0%
V
1.00 · 6.7%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2276
eV/atom
Formation energy
-1.1507
eV/atom
Corrected total energy
-129.6050
eV
Raw total energy
-129.6050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.1612
Total magnetisation
2.1261
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

UN2 Li3UN3 VN

Computed at

2023-02-08 17:44:45.211473

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: agm004701720).

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 agm004701720
data_agm004701720
_cell_length_a     6.67679
_cell_length_b     6.67668
_cell_length_c     6.31629
_cell_angle_alpha  121.91275
_cell_angle_beta   89.99984
_cell_angle_gamma  120.00115
_cell_volume       193.14652
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.50000 0.50000 0.50000 1.00000
  U3 U 0.00000 0.50000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  N1 N 0.25959 0.51918 0.27884 1.00000
  N2 N 0.74041 0.48082 0.72116 1.00000
  N3 N 0.77454 0.54909 0.30222 1.00000
  N4 N 0.22546 0.45091 0.69778 1.00000
  N5 N 0.77453 0.02758 0.30218 1.00000
  N6 N 0.22547 0.97242 0.69782 1.00000
  N7 N 0.25304 0.02758 0.30218 1.00000
  N8 N 0.74696 0.97242 0.69782 1.00000
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