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Cs3Cu2PdBr9

Alexandria ALEX

Alex-ID: agm004674875 · Space group: P-3m1 (#164)

Basic Information

Formula
Cs3Cu2PdBr9
Alex-ID
agm004674875
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
445.34
ų
Cell a
7.5009
Å
Cell b
7.5009
Å
Cell c
9.1397
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Cu2PdBr9
Cs
3.00 · 20.0%
Cu
2.00 · 13.3%
Pd
1.00 · 6.7%
Br
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
-0.8860
eV/atom
Corrected total energy
-44.4285
eV
Raw total energy
-44.4285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1031
eV
DOS at Fermi level
4.3245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D9_95_spg164

Decomposition

CsCu4Br7 Cs3Cu3Br8 Cs2PdBr5 Cs2PdBr4

Computed at

2022-07-01 02:41:38.208200

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: agm004674875).

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 agm004674875
data_agm004674875
_cell_length_a     7.50094
_cell_length_b     7.50094
_cell_length_c     9.13966
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       445.34046
_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 0.33333 0.66667 0.66903 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.66667 0.33333 0.33097 1.00000
  Cu1 Cu 0.33333 0.66667 0.15984 1.00000
  Cu2 Cu 0.66667 0.33333 0.84016 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.83388 0.16612 0.66554 1.00000
  Br2 Br 0.83388 0.66775 0.66554 1.00000
  Br3 Br 0.33225 0.16612 0.66554 1.00000
  Br4 Br 0.66775 0.83388 0.33446 1.00000
  Br5 Br 0.16612 0.33225 0.33446 1.00000
  Br6 Br 0.16612 0.83388 0.33446 1.00000
  Br7 Br 0.50000 0.00000 0.00000 1.00000
  Br8 Br 0.00000 0.50000 0.00000 1.00000
  Br9 Br 0.50000 0.50000 0.00000 1.00000
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