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RbNbNi2Cl

Alexandria ALEX

Alex-ID: agm001479932 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
RbNbNi2Cl
Alex-ID
agm001479932
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
109.75
ų
Cell a
4.4434
Å
Cell b
5.5586
Å
Cell c
4.4434
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNbNi2Cl
Ni
2.00 · 40.0%
Nb
1.00 · 20.0%
Rb
1.00 · 20.0%
Cl
1.00 · 20.0%

Energy & Stability

Energy above hull
2.2308
eV/atom
Formation energy
1.1701
eV/atom
Corrected total energy
-18.0082
eV
Raw total energy
-18.0082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4641
Total magnetisation
4.3689
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Nb7Ni6 NbNi3 RbCl

Computed at

2016-10-18 12:28:16

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: agm001479932).

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 agm001479932
data_agm001479932
_cell_length_a     4.44335
_cell_length_b     5.55858
_cell_length_c     4.44335
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       109.74516
_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
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Rb1 Rb 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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