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Np3SiS6

Alexandria ALEX

Alex-ID: agm003574152 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Np3SiS6
Alex-ID
agm003574152
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
444.44
ų
Cell a
6.5480
Å
Cell b
8.3223
Å
Cell c
8.3223
Å
α angle
101.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3SiS6
Np
6.00 · 30.0%
Si
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1598
eV/atom
Formation energy
-1.4957
eV/atom
Corrected total energy
-167.9332
eV
Raw total energy
-159.9716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
49.5639
Total magnetisation
23.0352
μB

Additional Information

Prototype ID

AB3C6_331_spg36

Decomposition

Np2S3 SiS2 Si

Computed at

2022-04-01 21:32:29.762408

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: agm003574152).

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 agm003574152
data_agm003574152
_cell_length_a     6.54804
_cell_length_b     8.32230
_cell_length_c     8.32230
_cell_angle_alpha  101.48385
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       444.44199
_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 0.48852 0.91667 0.71911 1.00000
  Np2 Np 0.98852 0.71911 0.91667 1.00000
  Np3 Np 0.38865 0.39579 0.60421 1.00000
  Np4 Np 0.88865 0.60421 0.39579 1.00000
  Np5 Np 0.98852 0.08333 0.28089 1.00000
  Np6 Np 0.48852 0.28089 0.08333 1.00000
  Si1 Si 0.00355 0.17274 0.82726 1.00000
  Si2 Si 0.50355 0.82726 0.17274 1.00000
  S1 S 0.18990 0.69052 0.63037 1.00000
  S2 S 0.68990 0.63037 0.69052 1.00000
  S3 S 0.17232 0.41335 0.90223 1.00000
  S4 S 0.67232 0.90223 0.41335 1.00000
  S5 S 0.23083 0.01731 0.98269 1.00000
  S6 S 0.66085 0.23041 0.76959 1.00000
  S7 S 0.16085 0.76959 0.23041 1.00000
  S8 S 0.73083 0.98269 0.01731 1.00000
  S9 S 0.17232 0.09777 0.58665 1.00000
  S10 S 0.67232 0.58665 0.09777 1.00000
  S11 S 0.18990 0.36963 0.30948 1.00000
  S12 S 0.68990 0.30948 0.36963 1.00000
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