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Rb2Nd2NpSe6

Alexandria ALEX

Alex-ID: agm004584249 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Nd2NpSe6
Alex-ID
agm004584249
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.88
ų
Cell a
7.4173
Å
Cell b
7.4173
Å
Cell c
8.5647
Å
α angle
98.56
°
β angle
98.56
°
γ angle
119.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Nd2NpSe6
Rb
2.00 · 18.2%
Nd
2.00 · 18.2%
Np
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-1.5511
eV/atom
Corrected total energy
-62.4258
eV
Raw total energy
-62.4258
eV

Electronic Structure

Indirect band gap
0.2124
eV
Direct band gap
0.2298
eV
DOS at Fermi level
4.9701
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

RbNdSe2 Rb(NpSe2)2 Np2Se5 Nd10Se19

Computed at

2022-06-24 22:17:38.697813

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: agm004584249).

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 agm004584249
data_agm004584249
_cell_length_a     7.41730
_cell_length_b     7.41730
_cell_length_c     8.56466
_cell_angle_alpha  98.56028
_cell_angle_beta   98.56028
_cell_angle_gamma  119.70561
_cell_volume       390.88443
_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 0.82995 0.17005 0.00000 1.00000
  Rb2 Rb 0.17005 0.82995 0.00000 1.00000
  Nd1 Nd 0.33366 0.66634 0.50000 1.00000
  Nd2 Nd 0.66634 0.33366 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.74787 0.74787 0.69320 1.00000
  Se2 Se 0.06521 0.38665 0.69381 1.00000
  Se3 Se 0.25213 0.25213 0.30680 1.00000
  Se4 Se 0.38665 0.06521 0.69381 1.00000
  Se5 Se 0.93479 0.61335 0.30619 1.00000
  Se6 Se 0.61335 0.93479 0.30619 1.00000
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