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RbErCrCl6

Alexandria ALEX

Alex-ID: agm005099596 · Space group: C2 (#5)

Basic Information

Formula
RbErCrCl6
Alex-ID
agm005099596
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
291.10
ų
Cell a
6.6377
Å
Cell b
6.9626
Å
Cell c
7.4100
Å
α angle
93.29
°
β angle
91.73
°
γ angle
58.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbErCrCl6
Rb
1.00 · 11.1%
Er
1.00 · 11.1%
Cr
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-2.1832
eV/atom
Corrected total energy
-42.3253
eV
Raw total energy
-42.3253
eV

Electronic Structure

Indirect band gap
0.6447
eV
Direct band gap
0.6790
eV
DOS at Fermi level
-0.2277
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

RbEr2Cl7 Rb3Cr2Cl9 Cr CrCl3

Computed at

2022-08-12 16:14:03.084675

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: agm005099596).

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 agm005099596
data_agm005099596
_cell_length_a     6.63771
_cell_length_b     6.96261
_cell_length_c     7.41002
_cell_angle_alpha  93.29292
_cell_angle_beta   91.72881
_cell_angle_gamma  58.36682
_cell_volume       291.09719
_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 0.02711 0.98641 1.00000 1.00000
  Er1 Er 0.35167 0.32415 0.49999 1.00000
  Cr1 Cr 0.67015 0.66491 0.49997 1.00000
  Cl1 Cl 0.97756 0.38687 0.30399 1.00000
  Cl2 Cl 0.37513 0.99005 0.67763 1.00000
  Cl3 Cl 0.62278 0.36763 0.72936 1.00000
  Cl4 Cl 0.97762 0.63555 0.69599 1.00000
  Cl5 Cl 0.37506 0.63485 0.32237 1.00000
  Cl6 Cl 0.62269 0.00963 0.27062 1.00000
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