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Rb(Np4Sb3)2

Alexandria ALEX

Alex-ID: agm072525019 · Space group: R-3 (#148)

Basic Information

Formula
Rb(Np4Sb3)2
Alex-ID
agm072525019
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
413.90
ų
Cell a
8.8993
Å
Cell b
7.9241
Å
Cell c
8.8977
Å
α angle
90.00
°
β angle
120.01
°
γ angle
124.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Np4Sb3)2
Rb
1.00 · 6.7%
Np
8.00 · 53.3%
Sb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.3117
eV/atom
Formation energy
0.0168
eV/atom
Corrected total energy
-128.9753
eV
Raw total energy
-128.9753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
38.1353
Total magnetisation
16.4207
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

Np2Sb Np4Sb5 RbSb

Computed at

2024-10-11 15:43:06.737707

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: agm072525019).

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 agm072525019
data_agm072525019
_cell_length_a     8.89925
_cell_length_b     7.92410
_cell_length_c     8.89773
_cell_angle_alpha  90.00161
_cell_angle_beta   120.00705
_cell_angle_gamma  124.12657
_cell_volume       413.89759
_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 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.37612 0.06439 0.18808 1.00000
  Np2 Np 0.62388 0.93561 0.81192 1.00000
  Np3 Np 0.70961 0.72666 0.72742 1.00000
  Np4 Np 0.49931 0.72666 0.98200 1.00000
  Np5 Np 0.24490 0.72679 0.51731 1.00000
  Np6 Np 0.29039 0.27334 0.27258 1.00000
  Np7 Np 0.50069 0.27334 0.01800 1.00000
  Np8 Np 0.75510 0.27321 0.48269 1.00000
  Sb1 Sb 0.45193 0.74438 0.31836 1.00000
  Sb2 Sb 0.92596 0.74410 0.13337 1.00000
  Sb3 Sb 0.11078 0.74412 0.79253 1.00000
  Sb4 Sb 0.54807 0.25562 0.68164 1.00000
  Sb5 Sb 0.07404 0.25590 0.86663 1.00000
  Sb6 Sb 0.88922 0.25588 0.20747 1.00000
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