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Li3NpU3Te8

Alexandria ALEX

Alex-ID: agm004698317 · Space group: R-3m (#166)

Basic Information

Formula
Li3NpU3Te8
Alex-ID
agm004698317
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
468.19
ų
Cell a
8.6930
Å
Cell b
8.7622
Å
Cell c
8.6977
Å
α angle
120.28
°
β angle
90.00
°
γ angle
119.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3NpU3Te8
Li
3.00 · 20.0%
Np
1.00 · 6.7%
U
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
-0.7101
eV/atom
Corrected total energy
-88.3313
eV
Raw total energy
-88.3313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
21.8627
Total magnetisation
1.3947
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

LiUTe2 Np3Te4 Li2Te UTe2

Computed at

2023-02-08 22:38:32.665826

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: agm004698317).

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 agm004698317
data_agm004698317
_cell_length_a     8.69303
_cell_length_b     8.76220
_cell_length_c     8.69768
_cell_angle_alpha  120.28203
_cell_angle_beta   89.99768
_cell_angle_gamma  119.75664
_cell_volume       468.18605
_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
  Np1 Np 0.00000 0.00000 0.50000 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
  Te1 Te 0.24648 0.49270 0.23861 1.00000
  Te2 Te 0.75352 0.50730 0.76139 1.00000
  Te3 Te 0.74631 0.49274 0.24354 1.00000
  Te4 Te 0.25369 0.50726 0.75646 1.00000
  Te5 Te 0.74645 0.99774 0.24341 1.00000
  Te6 Te 0.25355 0.00226 0.75659 1.00000
  Te7 Te 0.25169 0.99878 0.24381 1.00000
  Te8 Te 0.74831 0.00122 0.75619 1.00000
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