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Np(ScS2)2

Alexandria ALEX

Alex-ID: agm096351069 · Space group: P2/m (#10)

Basic Information

Formula
Np(ScS2)2
Alex-ID
agm096351069
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
159.27
ų
Cell a
6.3692
Å
Cell b
3.7441
Å
Cell c
6.6804
Å
α angle
90.00
°
β angle
91.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(ScS2)2
Np
1.00 · 14.3%
Sc
2.00 · 28.6%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1135
eV/atom
Formation energy
-2.0464
eV/atom
Corrected total energy
-56.4387
eV
Raw total energy
-53.7848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
9.4501
Total magnetisation
4.5211
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

Sc5S6 Np2S3 Sc3S4

Computed at

2025-04-11 13:22:27

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: agm096351069).

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 agm096351069
data_agm096351069
_cell_length_a     6.36915
_cell_length_b     3.74412
_cell_length_c     6.68043
_cell_angle_alpha  90.00000
_cell_angle_beta   91.26330
_cell_angle_gamma  90.00000
_cell_volume       159.26836
_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 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
  S1 S 0.66507 0.50000 0.23126 1.00000
  S2 S 0.17104 0.00000 0.21535 1.00000
  S3 S 0.82896 0.00000 0.78465 1.00000
  S4 S 0.33493 0.50000 0.76874 1.00000
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