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Cs2YSiBr6

Alexandria ALEX

Alex-ID: agm004470697 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cs2YSiBr6
Alex-ID
agm004470697
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
402.07
ų
Cell a
7.8835
Å
Cell b
7.8835
Å
Cell c
8.5398
Å
α angle
62.51
°
β angle
62.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2YSiBr6
Cs
2.00 · 20.0%
Y
1.00 · 10.0%
Si
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2643
eV/atom
Formation energy
-1.3457
eV/atom
Corrected total energy
-37.0935
eV
Raw total energy
-37.0935
eV

Electronic Structure

Indirect band gap
0.7569
eV
Direct band gap
1.0138
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

Cs2YBr5 Si SiBr3

Computed at

2017-09-07 23:43:54

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: agm004470697).

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 agm004470697
data_agm004470697
_cell_length_a     7.88350
_cell_length_b     7.88350
_cell_length_c     8.53979
_cell_angle_alpha  62.51124
_cell_angle_beta   62.51124
_cell_angle_gamma  90.00000
_cell_volume       402.07032
_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 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.21576 0.21576 0.56849 1.00000
  Br2 Br 0.78424 0.78424 0.43151 1.00000
  Br3 Br 0.25237 0.25237 0.00000 1.00000
  Br4 Br 0.74763 0.74763 0.00000 1.00000
  Br5 Br 0.74763 0.25237 0.00000 1.00000
  Br6 Br 0.25237 0.74763 0.00000 1.00000
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