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RbSm2NpS5

Alexandria ALEX

Alex-ID: agm005178355 · Space group: Immm (#71)

Basic Information

Formula
RbSm2NpS5
Alex-ID
agm005178355
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
251.83
ų
Cell a
5.0291
Å
Cell b
7.1978
Å
Cell c
8.2263
Å
α angle
115.94
°
β angle
107.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSm2NpS5
Rb
1.00 · 11.1%
Sm
2.00 · 22.2%
Np
1.00 · 11.1%
S
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1520
eV/atom
Formation energy
-2.0168
eV/atom
Corrected total energy
-62.1437
eV
Raw total energy
-58.8264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
9.9130
Total magnetisation
3.9788
μB

Additional Information

Prototype ID

ABC2D5_365_spg71

Decomposition

Sm2S3 RbSmS2 Np2S3

Computed at

2023-01-19 13:53:46.582665

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: agm005178355).

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 agm005178355
data_agm005178355
_cell_length_a     5.02912
_cell_length_b     7.19779
_cell_length_c     8.22631
_cell_angle_alpha  115.94359
_cell_angle_beta   107.79866
_cell_angle_gamma  90.00000
_cell_volume       251.82611
_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
  Rb1 Rb 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.20624 0.20624 0.41247 1.00000
  Sm2 Sm 0.79376 0.79376 0.58753 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  S1 S 0.65440 0.92096 0.30879 1.00000
  S2 S 0.34560 0.07904 0.69121 1.00000
  S3 S 0.34560 0.61217 0.69121 1.00000
  S4 S 0.65440 0.38783 0.30879 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
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