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Li3U3TaN8

Alexandria ALEX

Alex-ID: agm004701649 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li3U3TaN8
Alex-ID
agm004701649
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
199.91
ų
Cell a
6.7596
Å
Cell b
6.7593
Å
Cell c
6.3847
Å
α angle
121.97
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3U3TaN8
Li
3.00 · 20.0%
U
3.00 · 20.0%
Ta
1.00 · 6.7%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1678
eV/atom
Formation energy
-1.2465
eV/atom
Corrected total energy
-133.7762
eV
Raw total energy
-133.7762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
7.1555
Total magnetisation
2.0857
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Li3UN3 Li2U(TaN2)3 LiTaN2 U4N7

Computed at

2023-02-08 17:44:04.984634

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: agm004701649).

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 agm004701649
data_agm004701649
_cell_length_a     6.75963
_cell_length_b     6.75925
_cell_length_c     6.38470
_cell_angle_alpha  121.97165
_cell_angle_beta   90.00010
_cell_angle_gamma  120.00225
_cell_volume       199.90525
_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
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  N1 N 0.26162 0.52324 0.28498 1.00000
  N2 N 0.73838 0.47676 0.71502 1.00000
  N3 N 0.77294 0.54589 0.29871 1.00000
  N4 N 0.22706 0.45411 0.70129 1.00000
  N5 N 0.77293 0.02563 0.29866 1.00000
  N6 N 0.22707 0.97437 0.70134 1.00000
  N7 N 0.25270 0.02563 0.29866 1.00000
  N8 N 0.74730 0.97437 0.70134 1.00000
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