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Rb2NpS3

Alexandria ALEX

Alex-ID: agm030867486 · Space group: C2/m (#12)

Basic Information

Formula
Rb2NpS3
Alex-ID
agm030867486
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.49
ų
Cell a
10.0145
Å
Cell b
10.0145
Å
Cell c
9.2783
Å
α angle
74.41
°
β angle
105.59
°
γ angle
155.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NpS3
Rb
4.00 · 33.3%
Np
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-1.6261
eV/atom
Corrected total energy
-74.0292
eV
Raw total energy
-70.0484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
14.5303
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C3_4637_spg74

Decomposition

Rb2NpS3

Computed at

2025-03-09 08:08:59

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: agm030867486).

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 agm030867486
data_agm030867486
_cell_length_a     10.01448
_cell_length_b     10.01448
_cell_length_c     9.27835
_cell_angle_alpha  74.41253
_cell_angle_beta   105.58747
_cell_angle_gamma  155.88927
_cell_volume       365.48946
_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 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.50000 0.50000 0.50000 1.00000
  Rb3 Rb 0.84439 0.15561 0.16435 1.00000
  Rb4 Rb 0.15561 0.84439 0.83565 1.00000
  Np1 Np 0.82788 0.17212 0.66019 1.00000
  Np2 Np 0.17212 0.82788 0.33981 1.00000
  S1 S 0.32352 0.67648 0.84898 1.00000
  S2 S 0.68225 0.31775 0.54539 1.00000
  S3 S 0.67648 0.32352 0.15102 1.00000
  S4 S 0.03689 0.96311 0.27418 1.00000
  S5 S 0.96311 0.03689 0.72582 1.00000
  S6 S 0.31775 0.68225 0.45461 1.00000
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