Navigation

HEAS Data Platform · Materials Science Database

Rb2ErAuCl6

Alexandria ALEX

Alex-ID: agm005508036 · Space group: Fm-3m (#225)

Basic Information

Formula
Rb2ErAuCl6
Alex-ID
agm005508036
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
308.74
ų
Cell a
7.5864
Å
Cell b
7.5864
Å
Cell c
7.5864
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ErAuCl6
Rb
2.00 · 20.0%
Er
1.00 · 10.0%
Au
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1098
eV/atom
Formation energy
-2.0328
eV/atom
Corrected total energy
-37.6260
eV
Raw total energy
-37.6260
eV

Electronic Structure

Indirect band gap
1.9826
eV
Direct band gap
2.3979
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

RbEr2Cl7 Rb3ErCl6 RbAuCl4 Au

Computed at

2023-03-20 05:06:54.815736

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: agm005508036).

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 agm005508036
data_agm005508036
_cell_length_a     7.58641
_cell_length_b     7.58641
_cell_length_c     7.58641
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       308.74129
_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 0.75000 0.75000 0.75000 1.00000
  Rb2 Rb 0.25000 0.25000 0.25000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.24338 0.75662 0.24338 1.00000
  Cl2 Cl 0.75662 0.24338 0.24338 1.00000
  Cl3 Cl 0.75662 0.24338 0.75662 1.00000
  Cl4 Cl 0.24338 0.24338 0.75662 1.00000
  Cl5 Cl 0.75662 0.75662 0.24338 1.00000
  Cl6 Cl 0.24338 0.75662 0.75662 1.00000
Get direct link