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Rb4Na2In

Alexandria ALEX

Alex-ID: agm096563127 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Rb4Na2In
Alex-ID
agm096563127
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
460.65
ų
Cell a
6.1674
Å
Cell b
6.4835
Å
Cell c
11.5224
Å
α angle
90.53
°
β angle
90.86
°
γ angle
90.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Na2In
Rb
4.00 · 57.1%
Na
2.00 · 28.6%
In
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1068
eV/atom
Formation energy
0.0666
eV/atom
Corrected total energy
-8.8119
eV
Raw total energy
-8.8119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0648
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

AB2C4_6191_spg25

Decomposition

Na2In Rb

Computed at

2025-04-10 22:59:25

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: agm096563127).

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 agm096563127
data_agm096563127
_cell_length_a     6.16744
_cell_length_b     6.48350
_cell_length_c     11.52243
_cell_angle_alpha  90.53010
_cell_angle_beta   90.85963
_cell_angle_gamma  90.51509
_cell_volume       460.65213
_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 0.27800 0.49687 0.84432 1.00000
  Rb2 Rb 0.30065 0.00303 0.32229 1.00000
  Rb3 Rb 0.69935 0.99697 0.67771 1.00000
  Rb4 Rb 0.72200 0.50313 0.15568 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
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