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LaU3(NbN2)4

Alexandria ALEX

Alex-ID: agm044771031 · Space group: R-3m (#166)

Basic Information

Formula
LaU3(NbN2)4
Alex-ID
agm044771031
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
205.10
ų
Cell a
6.6217
Å
Cell b
6.6217
Å
Cell c
6.6217
Å
α angle
59.96
°
β angle
59.96
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaU3(NbN2)4
La
1.00 · 6.3%
U
3.00 · 18.8%
Nb
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
-1.3751
eV/atom
Corrected total energy
-164.6930
eV
Raw total energy
-164.6930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4076
Total magnetisation
3.7542
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

UNbN2 LaNbN2

Computed at

2024-08-16 02:47:18.390319

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: agm044771031).

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 agm044771031
data_agm044771031
_cell_length_a     6.62174
_cell_length_b     6.62174
_cell_length_c     6.62174
_cell_angle_alpha  59.95553
_cell_angle_beta   59.95553
_cell_angle_gamma  59.95553
_cell_volume       205.09856
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.50000 0.00000 0.50000 1.00000
  U3 U 0.00000 0.50000 0.50000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.00000 1.00000
  Nb3 Nb 0.00000 0.00000 0.50000 1.00000
  Nb4 Nb 0.00000 0.50000 0.00000 1.00000
  N1 N 0.73531 0.25438 0.73531 1.00000
  N2 N 0.73531 0.73531 0.25438 1.00000
  N3 N 0.75621 0.75621 0.75621 1.00000
  N4 N 0.25438 0.73531 0.73531 1.00000
  N5 N 0.74562 0.26469 0.26469 1.00000
  N6 N 0.24379 0.24379 0.24379 1.00000
  N7 N 0.26469 0.26469 0.74562 1.00000
  N8 N 0.26469 0.74562 0.26469 1.00000
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