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RbEr(InCl3)2

Alexandria ALEX

Alex-ID: agm004962007 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
RbEr(InCl3)2
Alex-ID
agm004962007
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
356.18
ų
Cell a
7.8602
Å
Cell b
7.8603
Å
Cell c
8.0644
Å
α angle
60.78
°
β angle
60.78
°
γ angle
59.92
°

Composition

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

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-2.0060
eV/atom
Corrected total energy
-38.6528
eV
Raw total energy
-38.6528
eV

Electronic Structure

Indirect band gap
3.7449
eV
Direct band gap
3.9316
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Er(InCl2)3 Rb2ErInCl6

Computed at

2022-07-22 08:57:21.508523

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: agm004962007).

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 agm004962007
data_agm004962007
_cell_length_a     7.86024
_cell_length_b     7.86029
_cell_length_c     8.06445
_cell_angle_alpha  60.78106
_cell_angle_beta   60.77693
_cell_angle_gamma  59.91758
_cell_volume       356.18152
_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 0.81217 0.81237 0.56302 1.00000
  Er1 Er 0.32223 0.32216 0.03334 1.00000
  In1 In 0.52585 0.52589 0.42244 1.00000
  In2 In 0.01996 0.02024 0.93936 1.00000
  Cl1 Cl 0.55668 0.20821 0.23955 1.00000
  Cl2 Cl 0.20804 0.99555 0.24016 1.00000
  Cl3 Cl 0.99531 0.55714 0.23957 1.00000
  Cl4 Cl 0.41573 0.66423 0.77887 1.00000
  Cl5 Cl 0.66471 0.14014 0.77961 1.00000
  Cl6 Cl 0.14093 0.41567 0.77929 1.00000
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