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LiSmNpS3

Alexandria ALEX

Alex-ID: agm005035218 · Space group: P2_1/m (#11)

Basic Information

Formula
LiSmNpS3
Alex-ID
agm005035218
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
258.15
ų
Cell a
3.8471
Å
Cell b
8.1192
Å
Cell c
8.4489
Å
α angle
101.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSmNpS3
Li
2.00 · 16.7%
Sm
2.00 · 16.7%
Np
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1195
eV/atom
Formation energy
-1.8697
eV/atom
Corrected total energy
-86.3573
eV
Raw total energy
-82.3765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
23.1114
Total magnetisation
8.9937
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

LiSmS2 NpS

Computed at

2022-07-06 01:51:04.378350

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: agm005035218).

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 agm005035218
data_agm005035218
_cell_length_a     3.84713
_cell_length_b     8.11921
_cell_length_c     8.44891
_cell_angle_alpha  101.98803
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.15162
_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 0.25000 0.08730 0.58145 1.00000
  Li2 Li 0.75000 0.91270 0.41855 1.00000
  Sm1 Sm 0.25000 0.17947 0.21701 1.00000
  Sm2 Sm 0.75000 0.82053 0.78299 1.00000
  Np1 Np 0.25000 0.66195 0.16744 1.00000
  Np2 Np 0.75000 0.33805 0.83256 1.00000
  S1 S 0.75000 0.90380 0.13517 1.00000
  S2 S 0.25000 0.09620 0.86483 1.00000
  S3 S 0.25000 0.78594 0.50833 1.00000
  S4 S 0.75000 0.21406 0.49167 1.00000
  S5 S 0.75000 0.42096 0.16826 1.00000
  S6 S 0.25000 0.57904 0.83174 1.00000
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