Navigation

HEAS Data Platform · Materials Science Database

Cs5Y2Br12

Alexandria ALEX

Alex-ID: agm005669756 · Space group: C2/m (#12)

Basic Information

Formula
Cs5Y2Br12
Alex-ID
agm005669756
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
945.38
ų
Cell a
10.1571
Å
Cell b
10.4941
Å
Cell c
10.4941
Å
α angle
69.43
°
β angle
69.29
°
γ angle
69.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Y2Br12
Cs
5.00 · 26.3%
Y
2.00 · 10.5%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
-1.6731
eV/atom
Corrected total energy
-69.0710
eV
Raw total energy
-69.0710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
6.3160
Total magnetisation
1.0655
μB

Additional Information

Prototype ID

A2B5C12_283_spg12

Decomposition

Cs2YBr5 CsBr3 Cs3YBr6

Computed at

2023-06-23 04:23:41.583492

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: agm005669756).

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 agm005669756
data_agm005669756
_cell_length_a     10.15709
_cell_length_b     10.49410
_cell_length_c     10.49410
_cell_angle_alpha  69.42555
_cell_angle_beta   69.29329
_cell_angle_gamma  69.29330
_cell_volume       945.38431
_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 0.03671 0.25559 0.25559 1.00000
  Cs2 Cs 0.48901 0.33973 0.33973 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Cs4 Cs 0.51099 0.66027 0.66027 1.00000
  Cs5 Cs 0.96329 0.74441 0.74441 1.00000
  Y1 Y 0.00000 0.80824 0.19176 1.00000
  Y2 Y 1.00000 0.19176 0.80824 1.00000
  Br1 Br 0.84394 0.10524 0.10524 1.00000
  Br2 Br 0.19379 0.17405 0.54778 1.00000
  Br3 Br 0.19379 0.54778 0.17405 1.00000
  Br4 Br 0.80025 0.12029 0.73184 1.00000
  Br5 Br 0.80025 0.73184 0.12029 1.00000
  Br6 Br 0.72438 0.43979 0.43979 1.00000
  Br7 Br 0.27562 0.56021 0.56021 1.00000
  Br8 Br 0.19975 0.87971 0.26816 1.00000
  Br9 Br 0.19975 0.26816 0.87971 1.00000
  Br10 Br 0.80621 0.82595 0.45222 1.00000
  Br11 Br 0.80621 0.45222 0.82595 1.00000
  Br12 Br 0.15606 0.89476 0.89476 1.00000
Get direct link