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Rb4ErBr8

Alexandria ALEX

Alex-ID: agm097315550 · Space group: Pm (#6)

Basic Information

Formula
Rb4ErBr8
Alex-ID
agm097315550
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
591.68
ų
Cell a
5.7194
Å
Cell b
11.9277
Å
Cell c
10.2615
Å
α angle
57.70
°
β angle
89.96
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4ErBr8
Rb
4.00 · 30.8%
Er
1.00 · 7.7%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-1.6390
eV/atom
Corrected total energy
-43.1236
eV
Raw total energy
-43.1236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1151_spg6

Decomposition

RbBr3 Rb5ErBr8 ErBr3

Computed at

2025-06-02 14:08:59

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: agm097315550).

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 agm097315550
data_agm097315550
_cell_length_a     5.71941
_cell_length_b     11.92766
_cell_length_c     10.26151
_cell_angle_alpha  57.69578
_cell_angle_beta   89.95630
_cell_angle_gamma  89.96871
_cell_volume       591.68213
_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 0.88430 0.18660 0.04052 1.00000
  Rb2 Rb 0.88591 0.60857 0.98117 1.00000
  Rb3 Rb 0.88402 0.47670 0.48409 1.00000
  Rb4 Rb 0.38424 0.11464 0.47145 1.00000
  Er1 Er 0.38482 0.89345 0.02732 1.00000
  Br1 Br 0.38458 0.97828 0.23171 1.00000
  Br2 Br 0.38405 0.62365 0.25228 1.00000
  Br3 Br 0.13770 0.48719 0.77917 1.00000
  Br4 Br 0.38397 0.15408 0.78755 1.00000
  Br5 Br 0.88470 0.88452 0.03929 1.00000
  Br6 Br 0.88416 0.28757 0.31023 1.00000
  Br7 Br 0.63183 0.48729 0.77924 1.00000
  Br8 Br 0.38574 0.81746 0.81599 1.00000
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