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Rb2Np(SbSe3)2

Alexandria ALEX

Alex-ID: agm032149822 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Np(SbSe3)2
Alex-ID
agm032149822
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.31
ų
Cell a
7.3001
Å
Cell b
7.3001
Å
Cell c
8.5558
Å
α angle
81.50
°
β angle
81.50
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Np(SbSe3)2
Rb
2.00 · 18.2%
Np
1.00 · 9.1%
Sb
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8144
eV/atom
Corrected total energy
-53.0229
eV
Raw total energy
-53.0229
eV

Electronic Structure

Indirect band gap
0.0349
eV
Direct band gap
0.0349
eV
DOS at Fermi level
4.7104
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Rb2Np(SbSe3)2

Computed at

2024-11-08 23:17:26.634853

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: agm032149822).

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 agm032149822
data_agm032149822
_cell_length_a     7.30006
_cell_length_b     7.30006
_cell_length_c     8.55581
_cell_angle_alpha  81.49920
_cell_angle_beta   81.49920
_cell_angle_gamma  119.97750
_cell_volume       377.30791
_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 0.16911 0.83089 0.50000 1.00000
  Rb2 Rb 0.83089 0.16911 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.66896 0.33104 0.00000 1.00000
  Sb2 Sb 0.33104 0.66896 0.00000 1.00000
  Se1 Se 0.74129 0.74129 0.81021 1.00000
  Se2 Se 0.39355 0.06477 0.80942 1.00000
  Se3 Se 0.25871 0.25871 0.18979 1.00000
  Se4 Se 0.06477 0.39355 0.80942 1.00000
  Se5 Se 0.60645 0.93523 0.19058 1.00000
  Se6 Se 0.93523 0.60645 0.19058 1.00000
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