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RbNp2Bi9

Alexandria ALEX

Alex-ID: agm101985396 · Space group: P6/mmm (#191)

Basic Information

Formula
RbNp2Bi9
Alex-ID
agm101985396
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
401.42
ų
Cell a
10.6573
Å
Cell b
10.6573
Å
Cell c
4.0779
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNp2Bi9
Rb
1.00 · 8.3%
Np
2.00 · 16.7%
Bi
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0836
eV/atom
Formation energy
-0.0384
eV/atom
Corrected total energy
-62.2383
eV
Raw total energy
-62.2383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
20.4352
Total magnetisation
7.6099
μB

Additional Information

Prototype ID

AB2C9_8_spg191

Decomposition

RbBi2 Np2Bi Bi

Computed at

2025-05-21 03:04:19

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: agm101985396).

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 agm101985396
data_agm101985396
_cell_length_a     10.65731
_cell_length_b     10.65731
_cell_length_c     4.07788
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.92208
_cell_volume       401.42177
_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 0.50000 0.50000 1.00000
  Np1 Np 0.83317 0.16683 0.50000 1.00000
  Np2 Np 0.16683 0.83317 0.50000 1.00000
  Bi1 Bi 0.69188 0.30812 0.00000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.69230 0.88440 0.00000 1.00000
  Bi5 Bi 0.30812 0.69188 0.00000 1.00000
  Bi6 Bi 0.88440 0.69230 0.00000 1.00000
  Bi7 Bi 0.30770 0.11560 0.00000 1.00000
  Bi8 Bi 0.00000 0.50000 0.50000 1.00000
  Bi9 Bi 0.11560 0.30770 0.00000 1.00000
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