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Co2PdBr6

Alexandria ALEX

Alex-ID: agm005708774 · Space group: C2/c (#15)

Basic Information

Formula
Co2PdBr6
Alex-ID
agm005708774
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
587.24
ų
Cell a
6.9936
Å
Cell b
10.1290
Å
Cell c
10.1290
Å
α angle
105.87
°
β angle
108.46
°
γ angle
108.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2PdBr6
Co
4.00 · 22.2%
Pd
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0706
eV/atom
Formation energy
-0.2261
eV/atom
Corrected total energy
-63.0251
eV
Raw total energy
-63.0251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
9.3176
Total magnetisation
12.0519
μB

Additional Information

Prototype ID

AB2C6_2162_spg15

Decomposition

PdBr2 CoBr2

Computed at

2023-07-06 22:20:12.693931

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: agm005708774).

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 agm005708774
data_agm005708774
_cell_length_a     6.99361
_cell_length_b     10.12899
_cell_length_c     10.12898
_cell_angle_alpha  105.86980
_cell_angle_beta   108.46090
_cell_angle_gamma  108.46090
_cell_volume       587.24482
_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
  Co1 Co 0.17138 0.33447 0.17661 1.00000
  Co2 Co 0.32862 0.82339 0.66553 1.00000
  Co3 Co 0.82862 0.66553 0.82339 1.00000
  Co4 Co 0.67138 0.17661 0.33447 1.00000
  Pd1 Pd 0.25000 0.77072 0.22928 1.00000
  Pd2 Pd 0.75000 0.22928 0.77072 1.00000
  Br1 Br 0.36854 0.24102 0.33835 1.00000
  Br2 Br 0.13146 0.66165 0.75898 1.00000
  Br3 Br 0.63146 0.75898 0.66165 1.00000
  Br4 Br 0.86854 0.33835 0.24102 1.00000
  Br5 Br 0.92390 0.24862 0.58926 1.00000
  Br6 Br 0.57610 0.41074 0.75138 1.00000
  Br7 Br 0.07610 0.75138 0.41074 1.00000
  Br8 Br 0.42390 0.58926 0.24862 1.00000
  Br9 Br 0.03979 0.16558 0.92182 1.00000
  Br10 Br 0.46021 0.07818 0.83442 1.00000
  Br11 Br 0.96021 0.83442 0.07818 1.00000
  Br12 Br 0.53979 0.92182 0.16558 1.00000
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