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RbIn

Alexandria ALEX

Alex-ID: agm004458396 · Space group: P6_3/mmc (#194)

Basic Information

Formula
RbIn
Alex-ID
agm004458396
Elements
2
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
552.27
ų
Cell a
10.3950
Å
Cell b
10.3950
Å
Cell c
5.9017
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbIn
Rb
6.00 · 50.0%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1242
eV/atom
Formation energy
0.0092
eV/atom
Corrected total energy
-22.3131
eV
Raw total energy
-22.3131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6270
Total magnetisation
-0.0021
μB

Additional Information

Prototype ID

AB_2178_spg194

Decomposition

Rb8In11 Rb

Computed at

2022-05-30 11:27:57.786649

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: agm004458396).

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 agm004458396
data_agm004458396
_cell_length_a     10.39500
_cell_length_b     10.39500
_cell_length_c     5.90165
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       552.27206
_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 0.82206 0.64411 0.25000 1.00000
  Rb2 Rb 0.17795 0.82206 0.75000 1.00000
  Rb3 Rb 0.35589 0.17795 0.25000 1.00000
  Rb4 Rb 0.17794 0.35589 0.75000 1.00000
  Rb5 Rb 0.82205 0.17794 0.25000 1.00000
  Rb6 Rb 0.64411 0.82205 0.75000 1.00000
  In1 In 0.43381 0.86763 0.25000 1.00000
  In2 In 0.56618 0.43381 0.75000 1.00000
  In3 In 0.13237 0.56618 0.25000 1.00000
  In4 In 0.56619 0.13237 0.75000 1.00000
  In5 In 0.43382 0.56619 0.25000 1.00000
  In6 In 0.86763 0.43382 0.75000 1.00000
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