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RbLiY2Br8

Alexandria ALEX

Alex-ID: agm004907307 · Space group: P2/m (#10)

Basic Information

Formula
RbLiY2Br8
Alex-ID
agm004907307
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
442.63
ų
Cell a
7.2681
Å
Cell b
7.0662
Å
Cell c
8.7208
Å
α angle
89.98
°
β angle
89.98
°
γ angle
81.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLiY2Br8
Rb
1.00 · 8.3%
Li
1.00 · 8.3%
Y
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0682
eV/atom
Formation energy
-1.7523
eV/atom
Corrected total energy
-50.2183
eV
Raw total energy
-50.2183
eV

Electronic Structure

Indirect band gap
3.3496
eV
Direct band gap
3.3599
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

Rb3YBr6 LiBr YBr3

Computed at

2023-01-01 22:26:49.890906

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: agm004907307).

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 agm004907307
data_agm004907307
_cell_length_a     7.26814
_cell_length_b     7.06623
_cell_length_c     8.72077
_cell_angle_alpha  89.98274
_cell_angle_beta   89.97808
_cell_angle_gamma  81.21353
_cell_volume       442.62761
_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 0.00000 0.00000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50005 0.50004 0.75919 1.00000
  Y2 Y 0.49995 0.49996 0.24081 1.00000
  Br1 Br 0.16542 0.74224 0.21172 1.00000
  Br2 Br 0.63226 0.71959 0.99996 1.00000
  Br3 Br 0.83438 0.25742 0.21161 1.00000
  Br4 Br 0.83458 0.25776 0.78828 1.00000
  Br5 Br 0.36774 0.28041 0.00004 1.00000
  Br6 Br 0.16562 0.74258 0.78839 1.00000
  Br7 Br 0.62155 0.70712 0.49985 1.00000
  Br8 Br 0.37845 0.29288 0.50015 1.00000
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