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Rb5Np3Se8

Alexandria ALEX

Alex-ID: agm009359101 · Space group: R-3m (#166)

Basic Information

Formula
Rb5Np3Se8
Alex-ID
agm009359101
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
537.14
ų
Cell a
9.4138
Å
Cell b
9.4138
Å
Cell c
9.4138
Å
α angle
56.14
°
β angle
56.14
°
γ angle
56.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Np3Se8
Rb
5.00 · 31.3%
Np
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-1.1911
eV/atom
Corrected total energy
-90.6422
eV
Raw total energy
-90.6422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.1620
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

Rb2NpSe3 RbNpSe2

Computed at

2024-05-05 13:35:19.720923

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: agm009359101).

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 agm009359101
data_agm009359101
_cell_length_a     9.41377
_cell_length_b     9.41377
_cell_length_c     9.41377
_cell_angle_alpha  56.13732
_cell_angle_beta   56.13732
_cell_angle_gamma  56.13732
_cell_volume       537.14112
_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 0.00000 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Rb5 Rb 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Np2 Np 0.50000 0.00000 0.00000 1.00000
  Np3 Np 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.80628 0.24985 0.24985 1.00000
  Se2 Se 0.24985 0.80628 0.24985 1.00000
  Se3 Se 0.24985 0.24985 0.80628 1.00000
  Se4 Se 0.76851 0.76851 0.76851 1.00000
  Se5 Se 0.19372 0.75015 0.75015 1.00000
  Se6 Se 0.75015 0.19372 0.75015 1.00000
  Se7 Se 0.75015 0.75015 0.19372 1.00000
  Se8 Se 0.23149 0.23149 0.23149 1.00000
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