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Rb3ErBr6

Alexandria ALEX

Alex-ID: agm088460102 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Rb3ErBr6
Alex-ID
agm088460102
Elements
3
Sites
20
Space group
R-3c (#167)
Crystal system
trigonal
Volume
831.08
ų
Cell a
9.4020
Å
Cell b
9.4020
Å
Cell c
9.4020
Å
α angle
90.26
°
β angle
90.26
°
γ angle
90.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3ErBr6
Rb
6.00 · 30.0%
Er
2.00 · 10.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.8432
eV/atom
Corrected total energy
-71.8689
eV
Raw total energy
-71.8689
eV

Electronic Structure

Indirect band gap
4.4488
eV
Direct band gap
4.5359
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

Rb5ErBr8 ErBr3

Computed at

2025-03-14 10:48:48

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: agm088460102).

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 agm088460102
data_agm088460102
_cell_length_a     9.40196
_cell_length_b     9.40196
_cell_length_c     9.40196
_cell_angle_alpha  90.26016
_cell_angle_beta   90.26016
_cell_angle_gamma  90.26016
_cell_volume       831.07784
_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 0.61689 0.25000 0.88311 1.00000
  Rb2 Rb 0.38311 0.75000 0.11689 1.00000
  Rb3 Rb 0.25000 0.88311 0.61689 1.00000
  Rb4 Rb 0.75000 0.11689 0.38311 1.00000
  Rb5 Rb 0.88311 0.61689 0.25000 1.00000
  Rb6 Rb 0.11689 0.38311 0.75000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.42814 0.21801 0.55882 1.00000
  Br2 Br 0.57186 0.78199 0.44118 1.00000
  Br3 Br 0.21801 0.55882 0.42814 1.00000
  Br4 Br 0.78199 0.44118 0.57186 1.00000
  Br5 Br 0.55882 0.42814 0.21801 1.00000
  Br6 Br 0.44118 0.57186 0.78199 1.00000
  Br7 Br 0.07186 0.94118 0.28199 1.00000
  Br8 Br 0.92814 0.05882 0.71801 1.00000
  Br9 Br 0.28199 0.07186 0.94118 1.00000
  Br10 Br 0.71801 0.92814 0.05882 1.00000
  Br11 Br 0.94118 0.28199 0.07186 1.00000
  Br12 Br 0.05882 0.71801 0.92814 1.00000
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