Navigation

HEAS Data Platform · Materials Science Database

RbErCdCl6

Alexandria ALEX

Alex-ID: agm065081982 · Space group: P312 (#149)

Basic Information

Formula
RbErCdCl6
Alex-ID
agm065081982
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
302.47
ų
Cell a
6.9378
Å
Cell b
6.9378
Å
Cell c
7.2563
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbErCdCl6
Rb
1.00 · 11.1%
Er
1.00 · 11.1%
Cd
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2448
eV/atom
Corrected total energy
-34.1801
eV
Raw total energy
-34.1801
eV

Electronic Structure

Indirect band gap
4.1131
eV
Direct band gap
4.1142
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

RbErCdCl6

Computed at

2024-10-03 14:31:19.878036

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: agm065081982).

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 agm065081982
data_agm065081982
_cell_length_a     6.93780
_cell_length_b     6.93780
_cell_length_c     7.25627
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       302.47344
_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 0.33333 0.66667 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.66667 0.33333 0.50000 1.00000
  Cl1 Cl 0.71268 0.67075 0.29054 1.00000
  Cl2 Cl 0.32925 0.28732 0.70946 1.00000
  Cl3 Cl 0.71268 0.04193 0.70946 1.00000
  Cl4 Cl 0.95807 0.67075 0.70946 1.00000
  Cl5 Cl 0.95807 0.28732 0.29054 1.00000
  Cl6 Cl 0.32925 0.04193 0.29054 1.00000
Get direct link