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RbNi2AsP

Alexandria ALEX

Alex-ID: agm005010529 · Space group: P2_1/m (#11)

Basic Information

Formula
RbNi2AsP
Alex-ID
agm005010529
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
226.47
ų
Cell a
4.0117
Å
Cell b
7.3083
Å
Cell c
8.0300
Å
α angle
105.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNi2AsP
Rb
2.00 · 20.0%
Ni
4.00 · 40.0%
As
2.00 · 20.0%
P
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0843
eV/atom
Formation energy
-0.3908
eV/atom
Corrected total energy
-49.0977
eV
Raw total energy
-49.0977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
5.2390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1922_spg11

Decomposition

RbAs Ni2P

Computed at

2022-07-05 01:29:05.992718

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: agm005010529).

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 agm005010529
data_agm005010529
_cell_length_a     4.01172
_cell_length_b     7.30826
_cell_length_c     8.02999
_cell_angle_alpha  105.85708
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.47005
_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 0.05405 0.75126 1.00000
  Rb2 Rb 0.75000 0.94595 0.24874 1.00000
  Ni1 Ni 0.75000 0.50052 0.38208 1.00000
  Ni2 Ni 0.25000 0.49948 0.61792 1.00000
  Ni3 Ni 0.75000 0.49870 0.86733 1.00000
  Ni4 Ni 0.25000 0.50130 0.13267 1.00000
  As1 As 0.25000 0.66549 0.91756 1.00000
  As2 As 0.75000 0.33451 0.08244 1.00000
  P1 P 0.25000 0.64358 0.41003 1.00000
  P2 P 0.75000 0.35642 0.58997 1.00000
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