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RbNaIn

Alexandria ALEX

Alex-ID: agm002109846 · Space group: Ama2 (#40)

Alexandria Database API

Basic Information

Formula
RbNaIn
Alex-ID
agm002109846
Elements
3
Sites
6
Space group
Ama2 (#40)
Crystal system
orthorhombic
Volume
251.18
ų
Cell a
6.9094
Å
Cell b
5.3700
Å
Cell c
7.5861
Å
α angle
90.00
°
β angle
116.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNaIn
Rb
2.00 · 33.3%
Na
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.0359
eV/atom
Corrected total energy
-10.3280
eV
Raw total energy
-10.3280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
1.5485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_777_spg40

Decomposition

Na2In Rb8In11 Rb

Computed at

2021-11-11 13:08:45.219679

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: agm002109846).

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 agm002109846
data_agm002109846
_cell_length_a     6.90937
_cell_length_b     5.37003
_cell_length_c     7.58612
_cell_angle_alpha  90.00000
_cell_angle_beta   116.82616
_cell_angle_gamma  90.00000
_cell_volume       251.17998
_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 0.72272 0.50000 0.63761 1.00000
  Rb2 Rb 0.25466 0.00000 0.63503 1.00000
  Na1 Na 0.61341 0.00000 0.17342 1.00000
  Na2 Na 0.89985 0.50000 0.17505 1.00000
  In1 In 0.08851 0.00000 0.06029 1.00000
  In2 In 0.31214 0.50000 0.06165 1.00000
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