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Cs2KYBr6

Alexandria ALEX

Alex-ID: agm013207802 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2KYBr6
Alex-ID
agm013207802
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
420.46
ų
Cell a
8.2978
Å
Cell b
8.2978
Å
Cell c
8.5450
Å
α angle
60.67
°
β angle
60.67
°
γ angle
60.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KYBr6
Cs
2.00 · 20.0%
K
1.00 · 10.0%
Y
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.8678
eV/atom
Corrected total energy
-37.9931
eV
Raw total energy
-37.9931
eV

Electronic Structure

Indirect band gap
4.3924
eV
Direct band gap
4.4208
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_228_spg146

Decomposition

Cs2KYBr6

Computed at

2024-10-27 02:07:55.627893

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: agm013207802).

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 agm013207802
data_agm013207802
_cell_length_a     8.29775
_cell_length_b     8.29775
_cell_length_c     8.54503
_cell_angle_alpha  60.67163
_cell_angle_beta   60.67163
_cell_angle_gamma  60.08006
_cell_volume       420.45719
_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 0.24492 0.24492 0.26451 1.00000
  Cs2 Cs 0.75508 0.75508 0.73549 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.72867 0.72867 0.19262 1.00000
  Br2 Br 0.69222 0.21634 0.31804 1.00000
  Br3 Br 0.78366 0.30778 0.68196 1.00000
  Br4 Br 0.21634 0.69222 0.31804 1.00000
  Br5 Br 0.30778 0.78366 0.68196 1.00000
  Br6 Br 0.27133 0.27133 0.80738 1.00000
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