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Np2ScS3

Alexandria ALEX

Alex-ID: agm005648675 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Np2ScS3
Alex-ID
agm005648675
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
240.72
ų
Cell a
3.8097
Å
Cell b
3.8097
Å
Cell c
19.1507
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2ScS3
Np
4.00 · 33.3%
Sc
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0712
eV/atom
Formation energy
-1.8155
eV/atom
Corrected total energy
-110.9769
eV
Raw total energy
-106.9962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
27.5274
Total magnetisation
16.5954
μB

Additional Information

Prototype ID

AB2C3_565_spg194

Decomposition

Sc5S6 Np2S NpS

Computed at

2023-08-25 04:14:44.522257

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: agm005648675).

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 agm005648675
data_agm005648675
_cell_length_a     3.80974
_cell_length_b     3.80974
_cell_length_c     19.15069
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       240.71622
_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 0.33333 0.66667 0.91459 1.00000
  Np2 Np 0.66667 0.33333 0.08541 1.00000
  Np3 Np 0.66667 0.33333 0.41459 1.00000
  Np4 Np 0.33333 0.66667 0.58541 1.00000
  Sc1 Sc 0.00000 0.00000 0.25000 1.00000
  Sc2 Sc 0.00000 0.00000 0.75000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.33333 0.66667 0.16995 1.00000
  S3 S 0.33333 0.66667 0.33005 1.00000
  S4 S 0.00000 0.00000 0.50000 1.00000
  S5 S 0.66667 0.33333 0.66995 1.00000
  S6 S 0.66667 0.33333 0.83005 1.00000
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