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Cu2BPd6

Alexandria ALEX

Alex-ID: agm005777907 · Space group: Fm-3m (#225)

Basic Information

Formula
Cu2BPd6
Alex-ID
agm005777907
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
128.38
ų
Cell a
5.6625
Å
Cell b
5.6625
Å
Cell c
5.6634
Å
α angle
59.99
°
β angle
59.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2BPd6
Cu
2.00 · 22.2%
B
1.00 · 11.1%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-0.1241
eV/atom
Corrected total energy
-47.2713
eV
Raw total energy
-47.2713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

Cu7Pd5 BPd4 BPd5

Computed at

2023-07-06 11:22:49.073837

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: agm005777907).

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 agm005777907
data_agm005777907
_cell_length_a     5.66252
_cell_length_b     5.66252
_cell_length_c     5.66340
_cell_angle_alpha  59.98665
_cell_angle_beta   59.98665
_cell_angle_gamma  60.00038
_cell_volume       128.37911
_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
  Cu1 Cu 0.24999 0.24999 0.24973 1.00000
  Cu2 Cu 0.75001 0.75001 0.75027 1.00000
  B1 B 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.24376 0.24376 0.75553 1.00000
  Pd2 Pd 0.24415 0.75642 0.24355 1.00000
  Pd3 Pd 0.75585 0.24358 0.75645 1.00000
  Pd4 Pd 0.75642 0.24415 0.24355 1.00000
  Pd5 Pd 0.24358 0.75585 0.75645 1.00000
  Pd6 Pd 0.75624 0.75624 0.24447 1.00000
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