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Ca(PdAu)2

Alexandria ALEX

Alex-ID: agm005951002 · Space group: Immm (#71)

Basic Information

Formula
Ca(PdAu)2
Alex-ID
agm005951002
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
98.37
ų
Cell a
5.1926
Å
Cell b
5.1926
Å
Cell c
4.5957
Å
α angle
116.63
°
β angle
116.63
°
γ angle
73.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(PdAu)2
Ca
1.00 · 20.0%
Pd
2.00 · 40.0%
Au
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1231
eV/atom
Formation energy
-0.4098
eV/atom
Corrected total energy
-20.9915
eV
Raw total energy
-20.9915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0316
eV
DOS at Fermi level
2.4083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_60_spg71

Decomposition

CaPd3Au2 Ca2Pd3Au4

Computed at

2023-08-03 11:05:38.065961

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: agm005951002).

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 agm005951002
data_agm005951002
_cell_length_a     5.19264
_cell_length_b     5.19263
_cell_length_c     4.59566
_cell_angle_alpha  116.63154
_cell_angle_beta   116.63175
_cell_angle_gamma  73.01900
_cell_volume       98.37076
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.28738 0.71262 0.50000 1.00000
  Pd2 Pd 0.71262 0.28738 0.50000 1.00000
  Au1 Au 0.30489 0.30488 0.80779 1.00000
  Au2 Au 0.69511 0.69512 0.19221 1.00000
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