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LaNpSeS2

Alexandria ALEX

Alex-ID: agm005014711 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LaNpSeS2
Alex-ID
agm005014711
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
262.47
ų
Cell a
3.9531
Å
Cell b
6.6895
Å
Cell c
10.3894
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNpSeS2
La
2.00 · 20.0%
Np
2.00 · 20.0%
Se
2.00 · 20.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1312
eV/atom
Formation energy
-1.9190
eV/atom
Corrected total energy
-78.4173
eV
Raw total energy
-75.7635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
19.1312
Total magnetisation
7.9090
μB

Additional Information

Prototype ID

ABCD2_1597_spg63

Decomposition

La2Se3 Np2S3 La2S3

Computed at

2022-08-05 01:52:29.108265

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: agm005014711).

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 agm005014711
data_agm005014711
_cell_length_a     3.95309
_cell_length_b     6.68954
_cell_length_c     10.38936
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.18563
_cell_volume       262.47371
_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
  La1 La 0.23579 0.47159 0.75000 1.00000
  La2 La 0.76421 0.52841 0.25000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.91206 0.82412 0.75000 1.00000
  Se2 Se 0.08794 0.17588 0.25000 1.00000
  S1 S 0.63705 0.27411 0.57395 1.00000
  S2 S 0.36295 0.72589 0.42605 1.00000
  S3 S 0.36295 0.72589 0.07395 1.00000
  S4 S 0.63705 0.27411 0.92605 1.00000
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