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Rb2Yb(Br2O)2

Alexandria ALEX

Alex-ID: agm002297569 · Space group: P-1 (#2)

Basic Information

Formula
Rb2Yb(Br2O)2
Alex-ID
agm002297569
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
282.90
ų
Cell a
5.2553
Å
Cell b
7.3722
Å
Cell c
8.1596
Å
α angle
68.57
°
β angle
97.87
°
γ angle
80.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Yb(Br2O)2
O
2.00 · 22.2%
Yb
1.00 · 11.1%
Br
4.00 · 44.4%
Rb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2048
eV/atom
Formation energy
-1.5168
eV/atom
Corrected total energy
-33.7200
eV
Raw total energy
-32.3154
eV

Electronic Structure

Indirect band gap
2.3759
eV
Direct band gap
2.4660
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_88_spg2

Decomposition

RbBrO RbBr3 Yb2O3 RbBr

Computed at

2018-10-03 23:59:10

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: agm002297569).

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 agm002297569
data_agm002297569
_cell_length_a     5.25533
_cell_length_b     7.37217
_cell_length_c     8.15960
_cell_angle_alpha  68.57112
_cell_angle_beta   97.87365
_cell_angle_gamma  80.07882
_cell_volume       282.90022
_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
  O1 O 0.16139 0.27349 0.97958 1.00000
  O2 O 0.83861 0.72651 0.02042 1.00000
  Yb1 Yb 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.58730 0.74094 0.15770 1.00000
  Br2 Br 0.19643 0.82501 0.38712 1.00000
  Br3 Br 0.41270 0.25906 0.84230 1.00000
  Br4 Br 0.80357 0.17499 0.61288 1.00000
  Rb1 Rb 0.80146 0.64808 0.70224 1.00000
  Rb2 Rb 0.19854 0.35192 0.29776 1.00000
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