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Cs8RbIn6

Alexandria ALEX

Alex-ID: agm072553382 · Space group: R-3 (#148)

Basic Information

Formula
Cs8RbIn6
Alex-ID
agm072553382
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,071.67
ų
Cell a
10.2357
Å
Cell b
10.2357
Å
Cell c
10.2357
Å
α angle
88.78
°
β angle
88.78
°
γ angle
88.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8RbIn6
Cs
8.00 · 53.3%
Rb
1.00 · 6.7%
In
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-0.0459
eV/atom
Corrected total energy
-25.1249
eV
Raw total energy
-25.1249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
19.5771
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB6C8_61_spg2

Decomposition

Cs2In3 Cs Rb

Computed at

2024-10-07 05:08:51.377278

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: agm072553382).

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 agm072553382
data_agm072553382
_cell_length_a     10.23569
_cell_length_b     10.23569
_cell_length_c     10.23569
_cell_angle_alpha  88.78167
_cell_angle_beta   88.78167
_cell_angle_gamma  88.78167
_cell_volume       1071.66814
_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
  Cs1 Cs 0.75528 0.75528 0.75528 1.00000
  Cs2 Cs 0.24472 0.24472 0.24472 1.00000
  Cs3 Cs 0.28432 0.59619 0.91571 1.00000
  Cs4 Cs 0.59619 0.91571 0.28432 1.00000
  Cs5 Cs 0.91571 0.28432 0.59619 1.00000
  Cs6 Cs 0.71568 0.40381 0.08429 1.00000
  Cs7 Cs 0.40381 0.08429 0.71568 1.00000
  Cs8 Cs 0.08429 0.71568 0.40381 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  In1 In 0.69619 0.57074 0.43926 1.00000
  In2 In 0.57074 0.43926 0.69619 1.00000
  In3 In 0.43926 0.69619 0.57074 1.00000
  In4 In 0.30381 0.42926 0.56074 1.00000
  In5 In 0.42926 0.56074 0.30381 1.00000
  In6 In 0.56074 0.30381 0.42926 1.00000
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