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Ca(Pd2Au)4

Alexandria ALEX

Alex-ID: agm097488455 · Space group: P1 (#1)

Basic Information

Formula
Ca(Pd2Au)4
Alex-ID
agm097488455
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
218.54
ų
Cell a
4.9776
Å
Cell b
7.6000
Å
Cell c
6.4473
Å
α angle
115.09
°
β angle
97.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Pd2Au)4
Ca
1.00 · 7.7%
Pd
8.00 · 61.5%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
-0.2077
eV/atom
Corrected total energy
-59.3543
eV
Raw total energy
-59.3543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0346
eV
DOS at Fermi level
13.2588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1199_spg1

Decomposition

PdAu CaPd3Au2 Pd3Au

Computed at

2025-06-07 07:21:32

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: agm097488455).

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 agm097488455
data_agm097488455
_cell_length_a     4.97757
_cell_length_b     7.60001
_cell_length_c     6.44731
_cell_angle_alpha  115.09393
_cell_angle_beta   97.54512
_cell_angle_gamma  89.99720
_cell_volume       218.54496
_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 0.35124 0.91701 0.84190 1.00000
  Pd1 Pd 0.42935 0.23791 0.31716 1.00000
  Pd2 Pd 0.19399 0.30774 0.92038 1.00000
  Pd3 Pd 0.26839 0.60664 0.37290 1.00000
  Pd4 Pd 0.49908 0.53424 0.77391 1.00000
  Pd5 Pd 0.72161 0.45760 0.15063 1.00000
  Pd6 Pd 0.66342 0.15497 0.69086 1.00000
  Pd7 Pd 0.57340 0.84436 0.24005 1.00000
  Pd8 Pd 0.80677 0.76438 0.60660 1.00000
  Au1 Au 0.88505 0.08718 0.07965 1.00000
  Au2 Au 0.11798 0.00309 0.45866 1.00000
  Au3 Au 0.02409 0.69055 0.00489 1.00000
  Au4 Au 0.96563 0.39434 0.54240 1.00000
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