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RbCdNiP

Alexandria ALEX

Alex-ID: agm005215480 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
RbCdNiP
Alex-ID
agm005215480
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
212.77
ų
Cell a
4.0244
Å
Cell b
4.0244
Å
Cell c
13.1370
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCdNiP
Rb
2.00 · 25.0%
Cd
2.00 · 25.0%
Ni
2.00 · 25.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-0.3044
eV/atom
Corrected total energy
-28.6053
eV
Raw total energy
-28.6053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
4.1620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1586_spg129

Decomposition

Rb(NiP)2 Rb2Cd3 Rb3Cd16

Computed at

2022-07-10 16:43:14.476927

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: agm005215480).

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 agm005215480
data_agm005215480
_cell_length_a     4.02442
_cell_length_b     4.02442
_cell_length_c     13.13699
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.76559
_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 0.75000 0.75000 0.23255 1.00000
  Rb2 Rb 0.25000 0.25000 0.76745 1.00000
  Cd1 Cd 0.25000 0.75000 0.50000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
  Ni1 Ni 0.75000 0.25000 0.00000 1.00000
  Ni2 Ni 0.25000 0.75000 0.00000 1.00000
  P1 P 0.75000 0.75000 0.92281 1.00000
  P2 P 0.25000 0.25000 0.07719 1.00000
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