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Li5NpS5

Alexandria ALEX

Alex-ID: agm003673391 · Space group: C2/m (#12)

Basic Information

Formula
Li5NpS5
Alex-ID
agm003673391
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.33
ų
Cell a
5.2178
Å
Cell b
6.5874
Å
Cell c
7.3510
Å
α angle
108.10
°
β angle
90.00
°
γ angle
113.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5NpS5
Li
5.00 · 45.5%
Np
1.00 · 9.1%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-1.5536
eV/atom
Corrected total energy
-60.2369
eV
Raw total energy
-56.9196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
4.5423
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Li2NpS3 NpS3 Li2S

Computed at

2022-04-09 14:22:20.881317

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: agm003673391).

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 agm003673391
data_agm003673391
_cell_length_a     5.21783
_cell_length_b     6.58736
_cell_length_c     7.35097
_cell_angle_alpha  108.09756
_cell_angle_beta   90.00000
_cell_angle_gamma  113.33143
_cell_volume       218.32561
_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 0.69165 0.38329 0.31903 1.00000
  Li2 Li 0.68877 0.37753 0.86806 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.31123 0.62247 0.13194 1.00000
  Li5 Li 0.30835 0.61671 0.68097 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  S1 S 0.85024 0.70048 0.18128 1.00000
  S2 S 0.83258 0.66515 0.67201 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.16742 0.33485 0.32799 1.00000
  S5 S 0.14976 0.29952 0.81872 1.00000
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