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LaNp5S6

Alexandria ALEX

Alex-ID: agm006124809 · Space group: C2/m (#12)

Basic Information

Formula
LaNp5S6
Alex-ID
agm006124809
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.11
ų
Cell a
6.8275
Å
Cell b
6.8275
Å
Cell c
6.8520
Å
α angle
99.55
°
β angle
99.55
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNp5S6
Np
5.00 · 41.7%
S
6.00 · 50.0%
La
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-1.8189
eV/atom
Corrected total energy
-116.2222
eV
Raw total energy
-112.2414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
32.3477
Total magnetisation
-20.9063
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

La2S3 NpS Np2S

Computed at

2023-09-09 17:55:32.449103

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: agm006124809).

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 agm006124809
data_agm006124809
_cell_length_a     6.82745
_cell_length_b     6.82745
_cell_length_c     6.85202
_cell_angle_alpha  99.55137
_cell_angle_beta   99.55137
_cell_angle_gamma  119.94388
_cell_volume       261.10760
_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
  Np1 Np 0.83732 0.16268 0.50000 1.00000
  Np2 Np 0.66768 0.33232 1.00000 1.00000
  Np3 Np 0.50000 0.50000 0.50000 1.00000
  Np4 Np 0.33232 0.66768 0.00000 1.00000
  Np5 Np 0.16268 0.83732 0.50000 1.00000
  S1 S 0.43178 0.08713 0.25984 1.00000
  S2 S 0.91287 0.56822 0.74016 1.00000
  S3 S 0.26158 0.26158 0.74630 1.00000
  S4 S 0.73842 0.73842 0.25370 1.00000
  S5 S 0.08713 0.43178 0.25984 1.00000
  S6 S 0.56822 0.91287 0.74016 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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