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LiNp(ScSe2)2

Alexandria ALEX

Alex-ID: agm004822019 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
LiNp(ScSe2)2
Alex-ID
agm004822019
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
174.35
ų
Cell a
3.9268
Å
Cell b
6.8206
Å
Cell c
6.8918
Å
α angle
109.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNp(ScSe2)2
Li
1.00 · 12.5%
Np
1.00 · 12.5%
Sc
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
-1.4488
eV/atom
Corrected total energy
-53.0706
eV
Raw total energy
-53.0706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
12.8349
Total magnetisation
4.5916
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Sc3Se4 LiScSe2 Np2Se Np2Se3

Computed at

2022-07-17 00:49:58.396334

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: agm004822019).

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 agm004822019
data_agm004822019
_cell_length_a     3.92683
_cell_length_b     6.82060
_cell_length_c     6.89184
_cell_angle_alpha  109.16873
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.35202
_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 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.50000 0.26238 0.26233 1.00000
  Se2 Se 0.50000 0.73762 0.73767 1.00000
  Se3 Se 0.00000 0.25402 0.74021 1.00000
  Se4 Se 0.00000 0.74598 0.25979 1.00000
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