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RbNpI6

Alexandria ALEX

Alex-ID: agm069512907 · Space group: P-31c (#163)

Basic Information

Formula
RbNpI6
Alex-ID
agm069512907
Elements
3
Sites
16
Space group
P-31c (#163)
Crystal system
trigonal
Volume
841.38
ų
Cell a
8.0982
Å
Cell b
8.0982
Å
Cell c
14.8143
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNpI6
Rb
2.00 · 12.5%
Np
2.00 · 12.5%
I
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-0.8509
eV/atom
Corrected total energy
-60.0327
eV
Raw total energy
-60.0327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
16.0475
Total magnetisation
3.9999
μB

Additional Information

Prototype ID

ABC6_1270_spg5

Decomposition

NpI4 Rb2NpI6 I

Computed at

2025-02-22 03:07:08

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: agm069512907).

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 agm069512907
data_agm069512907
_cell_length_a     8.09824
_cell_length_b     8.09824
_cell_length_c     14.81433
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       841.38388
_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 0.33333 0.66667 0.25000 1.00000
  Rb2 Rb 0.66667 0.33333 0.75000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  I1 I 0.32310 0.26202 0.38651 1.00000
  I2 I 0.67690 0.73798 0.61349 1.00000
  I3 I 0.93893 0.67690 0.38651 1.00000
  I4 I 0.32310 0.06107 0.11349 1.00000
  I5 I 0.06107 0.32310 0.61349 1.00000
  I6 I 0.67690 0.93893 0.88651 1.00000
  I7 I 0.73798 0.06107 0.38651 1.00000
  I8 I 0.93893 0.26202 0.11349 1.00000
  I9 I 0.26202 0.93893 0.61349 1.00000
  I10 I 0.06107 0.73798 0.88651 1.00000
  I11 I 0.73798 0.67690 0.11349 1.00000
  I12 I 0.26202 0.32310 0.88651 1.00000
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