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RbNbIn2

Alexandria ALEX

Alex-ID: agm002879477 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
RbNbIn2
Alex-ID
agm002879477
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
350.45
ų
Cell a
6.0452
Å
Cell b
6.0452
Å
Cell c
10.4994
Å
α angle
73.27
°
β angle
73.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNbIn2
Nb
2.00 · 25.0%
Rb
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.8888
eV/atom
Formation energy
0.7907
eV/atom
Corrected total energy
-26.8277
eV
Raw total energy
-26.8277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9663
Total magnetisation
5.9457
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Rb8In11 Nb7In RbIn4

Computed at

2017-02-23 03:30:09

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: agm002879477).

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 agm002879477
data_agm002879477
_cell_length_a     6.04518
_cell_length_b     6.04518
_cell_length_c     10.49936
_cell_angle_alpha  73.26874
_cell_angle_beta   73.26874
_cell_angle_gamma  90.00000
_cell_volume       350.45160
_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
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.75000 0.25000 0.50000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  In1 In 0.87393 0.12500 0.25000 1.00000
  In2 In 0.87607 0.62500 0.25000 1.00000
  In3 In 0.37500 0.12607 0.75000 1.00000
  In4 In 0.87500 0.12393 0.75000 1.00000
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