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Sm4Np3S8

Alexandria ALEX

Alex-ID: agm003384635 · Space group: C2/m (#12)

Basic Information

Formula
Sm4Np3S8
Alex-ID
agm003384635
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.15
ų
Cell a
7.9317
Å
Cell b
7.9242
Å
Cell c
7.9242
Å
α angle
90.02
°
β angle
120.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Np3S8
Sm
4.00 · 26.7%
Np
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-2.1131
eV/atom
Corrected total energy
-122.4317
eV
Raw total energy
-117.1240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
28.3387
Total magnetisation
13.3214
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

SmNp3S4 Sm2S3 Np2S

Computed at

2022-03-13 13:01:28.953853

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: agm003384635).

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 agm003384635
data_agm003384635
_cell_length_a     7.93169
_cell_length_b     7.92417
_cell_length_c     7.92417
_cell_angle_alpha  90.01766
_cell_angle_beta   119.99755
_cell_angle_gamma  119.99755
_cell_volume       352.14618
_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 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.50000 0.00000 0.50000 1.00000
  Np3 Np 0.50000 0.50000 0.50000 1.00000
  S1 S 0.50300 0.25455 0.25455 1.00000
  S2 S 0.00000 0.74824 0.25176 1.00000
  S3 S 0.00280 0.25315 0.25315 1.00000
  S4 S 0.50000 0.74698 0.25302 1.00000
  S5 S 0.50000 0.25302 0.74698 1.00000
  S6 S 0.99720 0.74685 0.74685 1.00000
  S7 S 0.00000 0.25176 0.74824 1.00000
  S8 S 0.49700 0.74545 0.74545 1.00000
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