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LiTb2NpS6

Alexandria ALEX

Alex-ID: agm004959617 · Space group: R3 (#146)

Basic Information

Formula
LiTb2NpS6
Alex-ID
agm004959617
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
244.22
ų
Cell a
6.8119
Å
Cell b
6.8120
Å
Cell c
7.2387
Å
α angle
61.93
°
β angle
61.93
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTb2NpS6
Li
1.00 · 10.0%
Tb
2.00 · 20.0%
Np
1.00 · 10.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0889
eV/atom
Formation energy
-1.9685
eV/atom
Corrected total energy
-68.5688
eV
Raw total energy
-64.5880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
7.8782
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

NpS2 Tb2S3 LiTbS2 NpS3

Computed at

2022-07-26 21:47:06.175375

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: agm004959617).

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 agm004959617
data_agm004959617
_cell_length_a     6.81188
_cell_length_b     6.81196
_cell_length_c     7.23871
_cell_angle_alpha  61.93329
_cell_angle_beta   61.93415
_cell_angle_gamma  59.99880
_cell_volume       244.21626
_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 0.31211 0.31214 0.06355 1.00000
  Tb1 Tb 0.51438 0.51436 0.45690 1.00000
  Tb2 Tb 0.02311 0.02312 0.93067 1.00000
  Np1 Np 0.82378 0.82377 0.52868 1.00000
  S1 S 0.61455 0.20720 0.25542 1.00000
  S2 S 0.20718 0.92283 0.25544 1.00000
  S3 S 0.92283 0.61457 0.25543 1.00000
  S4 S 0.44493 0.70659 0.75636 1.00000
  S5 S 0.70661 0.09209 0.75637 1.00000
  S6 S 0.09212 0.44493 0.75638 1.00000
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