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Sm6NpS8

Alexandria ALEX

Alex-ID: agm006052145 · Space group: Fm-3m (#225)

Basic Information

Formula
Sm6NpS8
Alex-ID
agm006052145
Elements
3
Sites
15
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
361.76
ų
Cell a
7.9980
Å
Cell b
7.9980
Å
Cell c
7.9980
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6NpS8
Sm
6.00 · 40.0%
Np
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-2.2913
eV/atom
Corrected total energy
-108.6717
eV
Raw total energy
-103.3640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9102
Total magnetisation
5.0538
μB

Additional Information

Prototype ID

AB6C8_4_spg225

Decomposition

Sm2S3 Sm5S6 Np2S

Computed at

2023-08-31 15:42:52.422414

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: agm006052145).

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 agm006052145
data_agm006052145
_cell_length_a     7.99797
_cell_length_b     7.99797
_cell_length_c     7.99797
_cell_angle_alpha  59.99999
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       361.76301
_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
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Sm4 Sm 0.00000 0.00000 0.50000 1.00000
  Sm5 Sm 0.00000 0.50000 0.00000 1.00000
  Sm6 Sm 0.50000 0.00000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  S1 S 0.75000 0.75000 0.75000 1.00000
  S2 S 0.25000 0.25000 0.25000 1.00000
  S3 S 0.75254 0.24746 0.24746 1.00000
  S4 S 0.24746 0.75254 0.75254 1.00000
  S5 S 0.24746 0.24746 0.75254 1.00000
  S6 S 0.75254 0.75254 0.24746 1.00000
  S7 S 0.75254 0.24746 0.75254 1.00000
  S8 S 0.24746 0.75254 0.24746 1.00000
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