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Ca(Cu2Pd)4

Alexandria ALEX

Alex-ID: agm097997698 · Space group: Pm (#6)

Basic Information

Formula
Ca(Cu2Pd)4
Alex-ID
agm097997698
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
192.68
ų
Cell a
6.3888
Å
Cell b
4.1471
Å
Cell c
7.3485
Å
α angle
90.00
°
β angle
98.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Cu2Pd)4
Ca
1.00 · 7.7%
Cu
8.00 · 61.5%
Pd
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1160
eV/atom
Formation energy
-0.0796
eV/atom
Corrected total energy
-57.0872
eV
Raw total energy
-57.0872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0566
eV
DOS at Fermi level
4.7975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1692_spg6

Decomposition

Cu2Pd CaPd2 Cu

Computed at

2025-06-07 06:20:46

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: agm097997698).

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 agm097997698
data_agm097997698
_cell_length_a     6.38880
_cell_length_b     4.14709
_cell_length_c     7.34847
_cell_angle_alpha  90.00000
_cell_angle_beta   98.26386
_cell_angle_gamma  90.00000
_cell_volume       192.67554
_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
  Ca1 Ca 0.92471 0.50000 0.96460 1.00000
  Cu1 Cu 0.63205 0.00000 0.16611 1.00000
  Cu2 Cu 0.25943 0.00000 0.08949 1.00000
  Cu3 Cu 0.56658 0.50000 0.64457 1.00000
  Cu4 Cu 0.83166 0.00000 0.60433 1.00000
  Cu5 Cu 0.28800 0.50000 0.28059 1.00000
  Cu6 Cu 0.72699 0.50000 0.35678 1.00000
  Cu7 Cu 0.59061 0.00000 0.82935 1.00000
  Cu8 Cu 0.21108 0.00000 0.75637 1.00000
  Pd1 Pd 0.00733 0.00000 0.31467 1.00000
  Pd2 Pd 0.42475 0.50000 0.96100 1.00000
  Pd3 Pd 0.43538 0.00000 0.46035 1.00000
  Pd4 Pd 0.10142 0.50000 0.57179 1.00000
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