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RbNa3In

Alexandria ALEX

Alex-ID: agm003719782 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
RbNa3In
Alex-ID
agm003719782
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
820.62
ų
Cell a
7.9836
Å
Cell b
10.5915
Å
Cell c
10.5915
Å
α angle
70.10
°
β angle
79.41
°
γ angle
79.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNa3In
Rb
4.00 · 20.0%
Na
12.00 · 60.0%
In
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-0.0021
eV/atom
Corrected total energy
-30.8203
eV
Raw total energy
-30.8203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0999
eV
DOS at Fermi level
11.2608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2102_spg15

Decomposition

Na2In Rb Na

Computed at

2022-05-04 10:14:57.003921

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: agm003719782).

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 agm003719782
data_agm003719782
_cell_length_a     7.98360
_cell_length_b     10.59149
_cell_length_c     10.59149
_cell_angle_alpha  70.09983
_cell_angle_beta   79.40903
_cell_angle_gamma  79.40903
_cell_volume       820.62089
_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 0.25000 0.96891 0.03109 1.00000
  Rb2 Rb 0.75000 0.03109 0.96891 1.00000
  Rb3 Rb 0.25000 0.35736 0.64264 1.00000
  Rb4 Rb 0.75000 0.64264 0.35736 1.00000
  Na1 Na 0.59929 0.63924 0.96847 1.00000
  Na2 Na 0.90071 0.03153 0.36076 1.00000
  Na3 Na 0.40071 0.36076 0.03153 1.00000
  Na4 Na 0.09929 0.96847 0.63924 1.00000
  Na5 Na 0.91337 0.34871 0.01703 1.00000
  Na6 Na 0.58663 0.98297 0.65129 1.00000
  Na7 Na 0.08663 0.65129 0.98297 1.00000
  Na8 Na 0.41337 0.01703 0.34871 1.00000
  Na9 Na 0.40663 0.67914 0.67634 1.00000
  Na10 Na 0.09337 0.32366 0.32086 1.00000
  Na11 Na 0.59337 0.32086 0.32366 1.00000
  Na12 Na 0.90663 0.67634 0.67914 1.00000
  In1 In 0.69521 0.41090 0.76229 1.00000
  In2 In 0.80479 0.23771 0.58910 1.00000
  In3 In 0.30479 0.58910 0.23771 1.00000
  In4 In 0.19521 0.76229 0.41090 1.00000
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