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Cs2YBr6

Alexandria ALEX

Alex-ID: agm002201652 · Space group: P-3m1 (#164)

Basic Information

Formula
Cs2YBr6
Alex-ID
agm002201652
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
353.90
ų
Cell a
6.3940
Å
Cell b
7.9965
Å
Cell c
7.9963
Å
α angle
59.95
°
β angle
90.09
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2YBr6
Cs
2.00 · 22.2%
Y
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0930
eV/atom
Formation energy
-1.5940
eV/atom
Corrected total energy
-32.5590
eV
Raw total energy
-32.5590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
15.9134
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C6_0_spg164

Decomposition

CsBr3 Cs3Y2Br9

Computed at

2018-07-06 12:13:29

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: agm002201652).

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 agm002201652
data_agm002201652
_cell_length_a     6.39396
_cell_length_b     7.99648
_cell_length_c     7.99633
_cell_angle_alpha  59.95186
_cell_angle_beta   90.09167
_cell_angle_gamma  90.08889
_cell_volume       353.89832
_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 0.74353 0.66669 0.66668 1.00000
  Cs2 Cs 0.25647 0.33331 0.33332 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.24391 0.83208 0.33662 1.00000
  Br2 Br 0.24394 0.33659 0.83210 1.00000
  Br3 Br 0.24517 0.83243 0.83245 1.00000
  Br4 Br 0.75609 0.16792 0.66338 1.00000
  Br5 Br 0.75606 0.66341 0.16790 1.00000
  Br6 Br 0.75483 0.16757 0.16755 1.00000
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