Navigation

HEAS Data Platform · Materials Science Database

Cu2Sb4Pd

Alexandria ALEX

Alex-ID: agm096186072 · Space group: P2/m (#10)

Basic Information

Formula
Cu2Sb4Pd
Alex-ID
agm096186072
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
154.12
ų
Cell a
4.2145
Å
Cell b
5.3116
Å
Cell c
6.8848
Å
α angle
90.21
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Sb4Pd
Cu
2.00 · 28.6%
Sb
4.00 · 57.1%
Pd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0873
eV/atom
Formation energy
-0.0645
eV/atom
Corrected total energy
-30.4536
eV
Raw total energy
-30.4536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
3.8569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

Sb2Pd Cu Sb

Computed at

2025-04-10 17:08:01

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: agm096186072).

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 agm096186072
data_agm096186072
_cell_length_a     4.21446
_cell_length_b     5.31159
_cell_length_c     6.88480
_cell_angle_alpha  90.21031
_cell_angle_beta   89.99150
_cell_angle_gamma  89.99994
_cell_volume       154.11893
_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 0.00012 0.00000 1.00000 1.00000
  Cu2 Cu 0.49984 0.99999 0.50000 1.00000
  Sb1 Sb 0.50004 0.23180 0.16279 1.00000
  Sb2 Sb 0.99981 0.26599 0.63824 1.00000
  Sb3 Sb 0.99996 0.73400 0.36176 1.00000
  Sb4 Sb 0.50013 0.76821 0.83721 1.00000
  Pd1 Pd 0.00010 0.50000 1.00000 1.00000
Get direct link