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Rb2EuBr9

Alexandria ALEX

Alex-ID: agm101800751 · Space group: P1 (#1)

Basic Information

Formula
Rb2EuBr9
Alex-ID
agm101800751
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
498.09
ų
Cell a
4.6904
Å
Cell b
10.5448
Å
Cell c
10.4784
Å
α angle
101.03
°
β angle
80.18
°
γ angle
85.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2EuBr9
Rb
2.00 · 16.7%
Eu
1.00 · 8.3%
Br
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0705
eV/atom
Formation energy
-1.0828
eV/atom
Corrected total energy
-40.2589
eV
Raw total energy
-40.2589
eV

Electronic Structure

Indirect band gap
0.0463
eV
Direct band gap
0.1032
eV
DOS at Fermi level
19.7748
Total magnetisation
5.9321
μB

Additional Information

Prototype ID

AB2C9_618_spg1

Decomposition

RbBr3 RbEu2Br6 Br

Computed at

2025-05-22 12:43:02

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: agm101800751).

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 agm101800751
data_agm101800751
_cell_length_a     4.69039
_cell_length_b     10.54478
_cell_length_c     10.47843
_cell_angle_alpha  101.03102
_cell_angle_beta   80.18040
_cell_angle_gamma  85.67761
_cell_volume       498.09155
_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 0.47757 0.72642 0.36102 1.00000
  Rb2 Rb 0.27552 0.23711 0.53510 1.00000
  Eu1 Eu 0.71426 0.97829 0.81034 1.00000
  Br1 Br 0.52117 0.91466 0.07213 1.00000
  Br2 Br 0.09374 0.52107 0.11815 1.00000
  Br3 Br 0.96605 0.55516 0.51471 1.00000
  Br4 Br 0.83385 0.34645 0.33422 1.00000
  Br5 Br 0.17061 0.15944 0.84496 1.00000
  Br6 Br 0.65282 0.15142 0.19983 1.00000
  Br7 Br 0.19447 0.63839 0.94295 1.00000
  Br8 Br 0.82992 0.98252 0.52558 1.00000
  Br9 Br 0.27003 0.78907 0.74100 1.00000
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