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Cs2YbBr6

Alexandria ALEX

Alex-ID: agm002201624 · Space group: C2/m (#12)

Basic Information

Formula
Cs2YbBr6
Alex-ID
agm002201624
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.73
ų
Cell a
9.0274
Å
Cell b
9.0561
Å
Cell c
9.0561
Å
α angle
37.44
°
β angle
112.20
°
γ angle
112.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2YbBr6
Cs
2.00 · 22.2%
Yb
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0870
eV/atom
Formation energy
-1.4587
eV/atom
Corrected total energy
-26.4047
eV
Raw total energy
-26.4047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
0.9768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_99_spg12

Decomposition

CsBr3 CsYbBr3

Computed at

2018-07-06 17:21:49

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: agm002201624).

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 agm002201624
data_agm002201624
_cell_length_a     9.02739
_cell_length_b     9.05614
_cell_length_c     9.05614
_cell_angle_alpha  37.44108
_cell_angle_beta   112.20237
_cell_angle_gamma  112.20250
_cell_volume       412.72583
_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
  Cs1 Cs 0.72045 0.68599 0.68598 1.00000
  Cs2 Cs 0.27955 0.31401 0.31402 1.00000
  Yb1 Yb 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.29146 0.85532 0.35999 1.00000
  Br2 Br 0.29146 0.36000 0.85532 1.00000
  Br3 Br 0.10692 0.86606 0.86606 1.00000
  Br4 Br 0.70854 0.14468 0.64001 1.00000
  Br5 Br 0.70854 0.64000 0.14468 1.00000
  Br6 Br 0.89308 0.13394 0.13394 1.00000
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