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CsYPdBr6

Alexandria ALEX

Alex-ID: agm005095151 · Space group: P312 (#149)

Basic Information

Formula
CsYPdBr6
Alex-ID
agm005095151
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
364.64
ų
Cell a
7.1296
Å
Cell b
7.1296
Å
Cell c
8.2834
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsYPdBr6
Cs
1.00 · 11.1%
Y
1.00 · 11.1%
Pd
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0721
eV/atom
Formation energy
-1.2947
eV/atom
Corrected total energy
-34.2020
eV
Raw total energy
-34.2020
eV

Electronic Structure

Indirect band gap
0.6180
eV
Direct band gap
0.6714
eV
DOS at Fermi level
-0.4073
Total magnetisation
2.0006
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Cs3Y2Br9 YBr3 PdBr2

Computed at

2022-08-12 05:36:49.305417

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: agm005095151).

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 agm005095151
data_agm005095151
_cell_length_a     7.12957
_cell_length_b     7.12961
_cell_length_c     8.28340
_cell_angle_alpha  90.00095
_cell_angle_beta   90.00000
_cell_angle_gamma  59.99953
_cell_volume       364.64201
_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 0.99997 0.00001 0.99999 1.00000
  Y1 Y 0.33331 0.33334 0.49999 1.00000
  Pd1 Pd 0.66664 0.66667 0.49999 1.00000
  Br1 Br 0.98735 0.37677 0.30819 1.00000
  Br2 Br 0.37674 0.98738 0.69179 1.00000
  Br3 Br 0.63582 0.37678 0.69179 1.00000
  Br4 Br 0.98734 0.63586 0.69179 1.00000
  Br5 Br 0.37675 0.63586 0.30819 1.00000
  Br6 Br 0.63583 0.98737 0.30819 1.00000
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