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RbAc(InCl3)2

Alexandria ALEX

Alex-ID: agm004962003 · Space group: R3 (#146)

Basic Information

Formula
RbAc(InCl3)2
Alex-ID
agm004962003
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
389.41
ų
Cell a
8.0609
Å
Cell b
8.0610
Å
Cell c
8.3406
Å
α angle
61.09
°
β angle
61.09
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAc(InCl3)2
Rb
1.00 · 10.0%
Ac
1.00 · 10.0%
In
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-2.0445
eV/atom
Corrected total energy
-38.5832
eV
Raw total energy
-38.5832
eV

Electronic Structure

Indirect band gap
3.5995
eV
Direct band gap
3.8340
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

AcInCl4 Rb2AcCl5 InCl

Computed at

2022-07-22 08:48:26.486053

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: agm004962003).

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 agm004962003
data_agm004962003
_cell_length_a     8.06093
_cell_length_b     8.06096
_cell_length_c     8.34060
_cell_angle_alpha  61.09393
_cell_angle_beta   61.09497
_cell_angle_gamma  59.98885
_cell_volume       389.40901
_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 0.80925 0.80931 0.57213 1.00000
  Ac1 Ac 0.31884 0.31882 0.04348 1.00000
  In1 In 0.52245 0.52248 0.43265 1.00000
  In2 In 0.01784 0.01786 0.94645 1.00000
  Cl1 Cl 0.58638 0.20565 0.24345 1.00000
  Cl2 Cl 0.20562 0.96449 0.24353 1.00000
  Cl3 Cl 0.96449 0.58645 0.24346 1.00000
  Cl4 Cl 0.40669 0.68502 0.76330 1.00000
  Cl5 Cl 0.68509 0.14482 0.76342 1.00000
  Cl6 Cl 0.14494 0.40670 0.76335 1.00000
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