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RbNp(NiSb)2

Alexandria ALEX

Alex-ID: agm049379331 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
RbNp(NiSb)2
Alex-ID
agm049379331
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
155.90
ų
Cell a
4.4592
Å
Cell b
4.4592
Å
Cell c
9.0532
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNp(NiSb)2
Rb
1.00 · 16.7%
Np
1.00 · 16.7%
Ni
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-0.2765
eV/atom
Corrected total energy
-35.3796
eV
Raw total energy
-35.3796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.7048
Total magnetisation
-2.7980
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

Rb5Sb4 Np3Ni3Sb4 RbNi3Sb2 NpNi5

Computed at

2025-04-16 16:47:25

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: agm049379331).

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 agm049379331
data_agm049379331
_cell_length_a     4.45924
_cell_length_b     4.45924
_cell_length_c     9.05316
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       155.90239
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.66667 0.33333 0.13890 1.00000
  Ni2 Ni 0.33333 0.66667 0.86110 1.00000
  Sb1 Sb 0.66667 0.33333 0.80029 1.00000
  Sb2 Sb 0.33333 0.66667 0.19971 1.00000
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