Navigation

HEAS Data Platform · Materials Science Database

Rb2NpSe3

Alexandria ALEX

Alex-ID: agm055048877 · Space group: P2_1/m (#11)

Basic Information

Formula
Rb2NpSe3
Alex-ID
agm055048877
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
410.10
ų
Cell a
8.3943
Å
Cell b
4.3385
Å
Cell c
11.2923
Å
α angle
90.00
°
β angle
94.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NpSe3
Rb
4.00 · 33.3%
Np
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.2058
eV/atom
Corrected total energy
-65.1654
eV
Raw total energy
-65.1653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
14.8696
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C3_200_spg63

Decomposition

Rb2NpSe3

Computed at

2025-01-07 00:04:54

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: agm055048877).

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 agm055048877
data_agm055048877
_cell_length_a     8.39431
_cell_length_b     4.33850
_cell_length_c     11.29229
_cell_angle_alpha  90.00000
_cell_angle_beta   94.28723
_cell_angle_gamma  90.00000
_cell_volume       410.09982
_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 0.42249 0.75000 0.84860 1.00000
  Rb2 Rb 0.57751 0.25000 0.15140 1.00000
  Rb3 Rb 0.74612 0.75000 0.48438 1.00000
  Rb4 Rb 0.25388 0.25000 0.51562 1.00000
  Np1 Np 0.08259 0.75000 0.16309 1.00000
  Np2 Np 0.91741 0.25000 0.83691 1.00000
  Se1 Se 0.95125 0.25000 0.28883 1.00000
  Se2 Se 0.04875 0.75000 0.71117 1.00000
  Se3 Se 0.36095 0.75000 0.30077 1.00000
  Se4 Se 0.63905 0.25000 0.69923 1.00000
  Se5 Se 0.18759 0.25000 0.01456 1.00000
  Se6 Se 0.81241 0.75000 0.98544 1.00000
Get direct link