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Cs3Pd2Br9

Alexandria ALEX

Alex-ID: agm005609955 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Cs3Pd2Br9
Alex-ID
agm005609955
Elements
3
Sites
28
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
992.40
ų
Cell a
7.6426
Å
Cell b
7.6426
Å
Cell c
19.6186
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Pd2Br9
Cs
6.00 · 21.4%
Pd
4.00 · 14.3%
Br
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0479
eV/atom
Formation energy
-0.9319
eV/atom
Corrected total energy
-82.1145
eV
Raw total energy
-82.1145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
18.7928
Total magnetisation
2.6467
μB

Additional Information

Prototype ID

A2B3C9_4_spg194

Decomposition

Cs2PdBr5 Cs2PdBr6 PdBr2

Computed at

2023-06-13 23:06:54.660723

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: agm005609955).

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 agm005609955
data_agm005609955
_cell_length_a     7.64265
_cell_length_b     7.64265
_cell_length_c     19.61858
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       992.39854
_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 0.00000 0.00000 0.75000 1.00000
  Cs2 Cs 0.00000 0.00000 0.25000 1.00000
  Cs3 Cs 0.66667 0.33333 0.93143 1.00000
  Cs4 Cs 0.33333 0.66667 0.06857 1.00000
  Cs5 Cs 0.33333 0.66667 0.43143 1.00000
  Cs6 Cs 0.66667 0.33333 0.56857 1.00000
  Pd1 Pd 0.66667 0.33333 0.16595 1.00000
  Pd2 Pd 0.33333 0.66667 0.83405 1.00000
  Pd3 Pd 0.33333 0.66667 0.66595 1.00000
  Pd4 Pd 0.66667 0.33333 0.33405 1.00000
  Br1 Br 0.48950 0.97899 0.75000 1.00000
  Br2 Br 0.02101 0.51050 0.75000 1.00000
  Br3 Br 0.48950 0.51050 0.75000 1.00000
  Br4 Br 0.51050 0.02101 0.25000 1.00000
  Br5 Br 0.97899 0.48950 0.25000 1.00000
  Br6 Br 0.51050 0.48950 0.25000 1.00000
  Br7 Br 0.17429 0.34859 0.90733 1.00000
  Br8 Br 0.65141 0.82571 0.90733 1.00000
  Br9 Br 0.17429 0.82571 0.90733 1.00000
  Br10 Br 0.82571 0.65141 0.09267 1.00000
  Br11 Br 0.34859 0.17429 0.09267 1.00000
  Br12 Br 0.82571 0.17429 0.09267 1.00000
  Br13 Br 0.82571 0.65141 0.40733 1.00000
  Br14 Br 0.34859 0.17429 0.40733 1.00000
  Br15 Br 0.82571 0.17429 0.40733 1.00000
  Br16 Br 0.17429 0.34859 0.59267 1.00000
  Br17 Br 0.65141 0.82571 0.59267 1.00000
  Br18 Br 0.17429 0.82571 0.59267 1.00000
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