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RbCo2PdBr8

Alexandria ALEX

Alex-ID: agm004893166 · Space group: R-3 (#148)

Basic Information

Formula
RbCo2PdBr8
Alex-ID
agm004893166
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
381.65
ų
Cell a
6.6196
Å
Cell b
6.6196
Å
Cell c
10.7587
Å
α angle
72.08
°
β angle
72.08
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCo2PdBr8
Rb
1.00 · 8.3%
Co
2.00 · 16.7%
Pd
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-0.5201
eV/atom
Corrected total energy
-40.0325
eV
Raw total energy
-40.0325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4451
Total magnetisation
4.9204
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

Rb2PdBr4 CoBr2 CoBr3 PdBr2

Computed at

2022-12-21 00:44:11.191415

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: agm004893166).

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 agm004893166
data_agm004893166
_cell_length_a     6.61961
_cell_length_b     6.61961
_cell_length_c     10.75866
_cell_angle_alpha  72.08288
_cell_angle_beta   72.08288
_cell_angle_gamma  60.00000
_cell_volume       381.64725
_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
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.25875 0.25875 0.22376 1.00000
  Co2 Co 0.74125 0.74125 0.77624 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.18163 0.18163 0.45512 1.00000
  Br2 Br 0.62861 0.26769 0.15472 1.00000
  Br3 Br 0.81837 0.81837 0.54488 1.00000
  Br4 Br 0.94899 0.62861 0.15472 1.00000
  Br5 Br 0.05101 0.37139 0.84528 1.00000
  Br6 Br 0.26769 0.94899 0.15472 1.00000
  Br7 Br 0.73231 0.05101 0.84528 1.00000
  Br8 Br 0.37139 0.73231 0.84528 1.00000
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