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Li7NpS6

Alexandria ALEX

Alex-ID: agm005583751 · Space group: R3 (#146)

Basic Information

Formula
Li7NpS6
Alex-ID
agm005583751
Elements
3
Sites
14
Space group
R3 (#146)
Crystal system
trigonal
Volume
261.52
ų
Cell a
6.9721
Å
Cell b
6.9721
Å
Cell c
7.4023
Å
α angle
61.90
°
β angle
61.90
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7NpS6
Li
7.00 · 50.0%
Np
1.00 · 7.1%
S
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-1.5445
eV/atom
Corrected total energy
-72.7245
eV
Raw total energy
-68.7438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
7.8971
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB6C7_13_spg146

Decomposition

Li2NpS3 NpS3 Li2S

Computed at

2023-06-08 21:32:32.771665

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: agm005583751).

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 agm005583751
data_agm005583751
_cell_length_a     6.97212
_cell_length_b     6.97212
_cell_length_c     7.40229
_cell_angle_alpha  61.90445
_cell_angle_beta   61.90446
_cell_angle_gamma  60.00000
_cell_volume       261.51728
_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 0.91824 0.21956 0.35781 1.00000
  Li2 Li 0.47599 0.12415 0.65266 1.00000
  Li3 Li 0.74720 0.47599 0.65266 1.00000
  Li4 Li 0.65808 0.65808 0.02575 1.00000
  Li5 Li 0.21956 0.50438 0.35781 1.00000
  Li6 Li 0.50438 0.91824 0.35781 1.00000
  Li7 Li 0.12415 0.74720 0.65266 1.00000
  Np1 Np 0.99828 0.99828 0.00517 1.00000
  S1 S 0.77992 0.07059 0.76056 1.00000
  S2 S 0.62310 0.24031 0.24981 1.00000
  S3 S 0.88679 0.62310 0.24981 1.00000
  S4 S 0.07059 0.38894 0.76056 1.00000
  S5 S 0.38894 0.77992 0.76056 1.00000
  S6 S 0.24031 0.88679 0.24981 1.00000
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