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RbNi2PS

Alexandria ALEX

Alex-ID: agm005010460 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
RbNi2PS
Alex-ID
agm005010460
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
212.05
ų
Cell a
3.8918
Å
Cell b
7.2373
Å
Cell c
7.8212
Å
α angle
105.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNi2PS
Rb
2.00 · 20.0%
Ni
4.00 · 40.0%
P
2.00 · 20.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2090
eV/atom
Formation energy
-0.6274
eV/atom
Corrected total energy
-50.4188
eV
Raw total energy
-49.0919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
8.1440
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABCD2_1922_spg11

Decomposition

Ni12P5 Ni3P Rb2S Rb3PS4

Computed at

2022-07-05 01:57:12.560620

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: agm005010460).

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 agm005010460
data_agm005010460
_cell_length_a     3.89184
_cell_length_b     7.23733
_cell_length_c     7.82122
_cell_angle_alpha  105.72873
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.04776
_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 0.25000 0.05412 0.76390 1.00000
  Rb2 Rb 0.75000 0.94588 0.23610 1.00000
  Ni1 Ni 0.75000 0.48788 0.36819 1.00000
  Ni2 Ni 0.25000 0.51212 0.63181 1.00000
  Ni3 Ni 0.75000 0.50439 0.87085 1.00000
  Ni4 Ni 0.25000 0.49561 0.12915 1.00000
  P1 P 0.25000 0.64805 0.41270 1.00000
  P2 P 0.75000 0.35195 0.58730 1.00000
  S1 S 0.25000 0.67108 0.92135 1.00000
  S2 S 0.75000 0.32892 0.07865 1.00000
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