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RbNp2Cl6

Alexandria ALEX

Alex-ID: agm097378932 · Space group: Pm (#6)

Basic Information

Formula
RbNp2Cl6
Alex-ID
agm097378932
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
343.40
ų
Cell a
5.4683
Å
Cell b
5.5698
Å
Cell c
11.2777
Å
α angle
88.70
°
β angle
90.01
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNp2Cl6
Rb
1.00 · 11.1%
Np
2.00 · 22.2%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1160
eV/atom
Formation energy
-2.0279
eV/atom
Corrected total energy
-52.6231
eV
Raw total energy
-52.6231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
22.4401
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB2C6_1300_spg12

Decomposition

Rb2NpCl5 NpCl NpCl3

Computed at

2025-04-06 21:13:23

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: agm097378932).

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 agm097378932
data_agm097378932
_cell_length_a     5.46827
_cell_length_b     5.56982
_cell_length_c     11.27773
_cell_angle_alpha  88.69750
_cell_angle_beta   90.00704
_cell_angle_gamma  89.97860
_cell_volume       343.40005
_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 0.38859 0.92081 0.34415 1.00000
  Np1 Np 0.88873 0.19107 0.00184 1.00000
  Np2 Np 0.88908 0.70577 0.72058 1.00000
  Cl1 Cl 0.38874 0.15455 0.01750 1.00000
  Cl2 Cl 0.88927 0.70959 0.48282 1.00000
  Cl3 Cl 0.88820 0.69000 0.97428 1.00000
  Cl4 Cl 0.88988 0.20558 0.74939 1.00000
  Cl5 Cl 0.88844 0.20310 0.24008 1.00000
  Cl6 Cl 0.38909 0.71953 0.71936 1.00000
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