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Rb2Np2InSe6

Alexandria ALEX

Alex-ID: agm004584172 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Np2InSe6
Alex-ID
agm004584172
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.16
ų
Cell a
7.2664
Å
Cell b
7.2664
Å
Cell c
8.4832
Å
α angle
97.94
°
β angle
97.94
°
γ angle
120.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Np2InSe6
Rb
2.00 · 18.2%
Np
2.00 · 18.2%
In
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
-1.0512
eV/atom
Corrected total energy
-63.0929
eV
Raw total energy
-63.0929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
15.5389
Total magnetisation
7.0058
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Np2Se5 In2Se3 Rb4Np3InSe8

Computed at

2022-06-24 22:44:31.440957

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: agm004584172).

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 agm004584172
data_agm004584172
_cell_length_a     7.26637
_cell_length_b     7.26637
_cell_length_c     8.48323
_cell_angle_alpha  97.94447
_cell_angle_beta   97.94447
_cell_angle_gamma  120.14996
_cell_volume       372.15742
_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 0.83550 0.16450 0.00000 1.00000
  Rb2 Rb 0.16450 0.83550 0.00000 1.00000
  Np1 Np 0.33328 0.66672 0.50000 1.00000
  Np2 Np 0.66672 0.33328 0.50000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.73023 0.73023 0.68738 1.00000
  Se2 Se 0.06140 0.39815 0.68950 1.00000
  Se3 Se 0.26977 0.26977 0.31262 1.00000
  Se4 Se 0.39815 0.06140 0.68950 1.00000
  Se5 Se 0.93860 0.60185 0.31050 1.00000
  Se6 Se 0.60185 0.93860 0.31050 1.00000
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