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Ca4Pd2Au5

Alexandria ALEX

Alex-ID: agm005659261 · Space group: P2/m (#10)

Basic Information

Formula
Ca4Pd2Au5
Alex-ID
agm005659261
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
250.27
ų
Cell a
3.9158
Å
Cell b
7.3598
Å
Cell c
8.7002
Å
α angle
93.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Pd2Au5
Ca
4.00 · 36.4%
Pd
2.00 · 18.2%
Au
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0362
eV/atom
Formation energy
-0.7105
eV/atom
Corrected total energy
-42.5964
eV
Raw total energy
-42.5964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_25_spg10

Decomposition

Ca2Pd3Au Ca3Au5 CaAu

Computed at

2023-06-21 10:33:59.173819

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: agm005659261).

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 agm005659261
data_agm005659261
_cell_length_a     3.91579
_cell_length_b     7.35983
_cell_length_c     8.70025
_cell_angle_alpha  93.50786
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.26695
_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 0.75653 0.58334 1.00000
  Ca2 Ca 0.50000 0.20734 0.87010 1.00000
  Ca3 Ca 0.50000 0.24347 0.41666 1.00000
  Ca4 Ca 0.50000 0.79266 0.12990 1.00000
  Pd1 Pd 0.00000 0.07976 0.64121 1.00000
  Pd2 Pd 0.00000 0.92024 0.35879 1.00000
  Au1 Au 0.00000 0.54507 0.33314 1.00000
  Au2 Au 0.00000 0.16502 0.13863 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.00000 0.83498 0.86137 1.00000
  Au5 Au 0.00000 0.45493 0.66686 1.00000
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