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RbLi2(NpSe2)3

Alexandria ALEX

Alex-ID: agm004604665 · Space group: C2/m (#12)

Basic Information

Formula
RbLi2(NpSe2)3
Alex-ID
agm004604665
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.82
ų
Cell a
4.1947
Å
Cell b
9.4819
Å
Cell c
9.9367
Å
α angle
110.03
°
β angle
102.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLi2(NpSe2)3
Rb
1.00 · 8.3%
Li
2.00 · 16.7%
Np
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0990
eV/atom
Formation energy
-1.1320
eV/atom
Corrected total energy
-78.1456
eV
Raw total energy
-78.1456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
29.6698
Total magnetisation
-3.9109
μB

Additional Information

Prototype ID

AB2C3D6_267_spg12

Decomposition

RbNpSe2 Np2Se3 Li2Se

Computed at

2022-06-27 19:20:21.296938

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: agm004604665).

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 agm004604665
data_agm004604665
_cell_length_a     4.19469
_cell_length_b     9.48195
_cell_length_c     9.93669
_cell_angle_alpha  110.03283
_cell_angle_beta   102.18513
_cell_angle_gamma  90.00000
_cell_volume       361.81636
_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 0.00000 1.00000
  Li1 Li 0.86171 0.56628 0.72342 1.00000
  Li2 Li 0.13829 0.43372 0.27658 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.83050 0.16999 0.66099 1.00000
  Np3 Np 0.16950 0.83001 0.33901 1.00000
  Se1 Se 0.32494 0.95994 0.64988 1.00000
  Se2 Se 0.66313 0.60350 0.32625 1.00000
  Se3 Se 0.67506 0.04006 0.35012 1.00000
  Se4 Se 0.99556 0.28536 0.99112 1.00000
  Se5 Se 0.00444 0.71464 0.00888 1.00000
  Se6 Se 0.33687 0.39650 0.67375 1.00000
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