Navigation

HEAS Data Platform · Materials Science Database

CuSbPd6

Alexandria ALEX

Alex-ID: agm003765892 · Space group: C2/m (#12)

Basic Information

Formula
CuSbPd6
Alex-ID
agm003765892
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.35
ų
Cell a
4.7525
Å
Cell b
8.5523
Å
Cell c
4.7517
Å
α angle
59.82
°
β angle
51.46
°
γ angle
59.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSbPd6
Cu
1.00 · 12.5%
Sb
1.00 · 12.5%
Pd
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-0.2355
eV/atom
Corrected total energy
-41.3234
eV
Raw total energy
-41.3234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
6.1534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_274_spg12

Decomposition

SbPd5 CuPd

Computed at

2022-04-20 01:49:15.834889

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: agm003765892).

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 agm003765892
data_agm003765892
_cell_length_a     4.75246
_cell_length_b     8.55232
_cell_length_c     4.75168
_cell_angle_alpha  59.81706
_cell_angle_beta   51.45771
_cell_angle_gamma  59.82313
_cell_volume       125.34862
_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 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.88027 0.37183 0.88032 1.00000
  Pd2 Pd 0.63326 0.12513 0.63310 1.00000
  Pd3 Pd 0.26713 0.23580 0.26716 1.00000
  Pd4 Pd 0.36674 0.87487 0.36690 1.00000
  Pd5 Pd 0.11973 0.62817 0.11968 1.00000
  Pd6 Pd 0.73287 0.76420 0.73284 1.00000
Get direct link