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CaCu2Pd3

Alexandria ALEX

Alex-ID: agm033018400 · Space group: Cmmm (#65)

Basic Information

Formula
CaCu2Pd3
Alex-ID
agm033018400
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
102.91
ų
Cell a
5.2760
Å
Cell b
5.2760
Å
Cell c
4.3914
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCu2Pd3
Ca
1.00 · 16.7%
Cu
2.00 · 33.3%
Pd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-0.3679
eV/atom
Corrected total energy
-28.1076
eV
Raw total energy
-28.1076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0330
eV
DOS at Fermi level
1.8271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_495_spg1

Decomposition

Cu2Pd CaPd2

Computed at

2024-09-13 13:37:13.138492

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: agm033018400).

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 agm033018400
data_agm033018400
_cell_length_a     5.27598
_cell_length_b     5.27598
_cell_length_c     4.39137
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.66421
_cell_volume       102.90576
_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 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.17612 0.82388 0.00000 1.00000
  Pd2 Pd 0.82388 0.17612 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
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