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Rb(Nd2Ni)4

Alexandria ALEX

Alex-ID: agm097449945 · Space group: Pm (#6)

Basic Information

Formula
Rb(Nd2Ni)4
Alex-ID
agm097449945
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
396.85
ų
Cell a
3.8756
Å
Cell b
10.9259
Å
Cell c
10.8430
Å
α angle
59.81
°
β angle
90.00
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Nd2Ni)4
Rb
1.00 · 7.7%
Nd
8.00 · 61.5%
Ni
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1398
eV/atom
Formation energy
-0.0609
eV/atom
Corrected total energy
-63.0741
eV
Raw total energy
-63.0741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3161
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB4C8_956_spg1

Decomposition

Nd3Ni NdNi Rb

Computed at

2025-06-17 09:31:01

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: agm097449945).

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 agm097449945
data_agm097449945
_cell_length_a     3.87564
_cell_length_b     10.92592
_cell_length_c     10.84304
_cell_angle_alpha  59.80630
_cell_angle_beta   89.99756
_cell_angle_gamma  89.95731
_cell_volume       396.85484
_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 0.23196 0.01411 0.01273 1.00000
  Nd1 Nd 0.73052 0.05896 0.31627 1.00000
  Nd2 Nd 0.22996 0.64489 0.01474 1.00000
  Nd3 Nd 0.23131 0.75852 0.60994 1.00000
  Nd4 Nd 0.23166 0.37728 0.62796 1.00000
  Nd5 Nd 0.73151 0.67886 0.35815 1.00000
  Nd6 Nd 0.72982 0.37408 0.32743 1.00000
  Nd7 Nd 0.72960 0.38680 0.95908 1.00000
  Nd8 Nd 0.73052 0.02057 0.66938 1.00000
  Ni1 Ni 0.73078 0.69302 0.81515 1.00000
  Ni2 Ni 0.22986 0.30429 0.17614 1.00000
  Ni3 Ni 0.73211 0.55113 0.65443 1.00000
  Ni4 Ni 0.23039 0.13749 0.45861 1.00000
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