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Ca5(PdAu6)2

Alexandria ALEX

Alex-ID: agm005685286 · Space group: C2/m (#12)

Basic Information

Formula
Ca5(PdAu6)2
Alex-ID
agm005685286
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
403.15
ų
Cell a
7.0350
Å
Cell b
7.5931
Å
Cell c
8.4607
Å
α angle
63.34
°
β angle
86.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5(PdAu6)2
Ca
5.00 · 26.3%
Pd
2.00 · 10.5%
Au
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
-0.5479
eV/atom
Corrected total energy
-70.1342
eV
Raw total energy
-70.1342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
5.4304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_38_spg12

Decomposition

CaAu2 Ca2Au7 Ca2Pd3Au4

Computed at

2023-06-23 02:27:52.419285

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: agm005685286).

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 agm005685286
data_agm005685286
_cell_length_a     7.03499
_cell_length_b     7.59315
_cell_length_c     8.46066
_cell_angle_alpha  63.33760
_cell_angle_beta   86.88718
_cell_angle_gamma  90.00000
_cell_volume       403.14538
_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 0.56651 0.75525 0.48950 1.00000
  Ca2 Ca 0.04107 0.68485 0.63029 1.00000
  Ca3 Ca 0.50000 0.00000 0.00000 1.00000
  Ca4 Ca 0.95893 0.31515 0.36971 1.00000
  Ca5 Ca 0.43349 0.24475 0.51050 1.00000
  Pd1 Pd 1.00000 0.69525 1.00000 1.00000
  Pd2 Pd 0.00000 0.30475 0.00000 1.00000
  Au1 Au 0.09700 0.10790 0.78420 1.00000
  Au2 Au 0.75500 0.33233 0.70411 1.00000
  Au3 Au 0.75500 0.96356 0.70411 1.00000
  Au4 Au 0.35085 0.39870 0.79040 1.00000
  Au5 Au 0.35085 0.81089 0.79040 1.00000
  Au6 Au 0.68285 0.55814 0.88372 1.00000
  Au7 Au 0.31715 0.44186 0.11628 1.00000
  Au8 Au 0.64915 0.60130 0.20960 1.00000
  Au9 Au 0.64915 0.18911 0.20960 1.00000
  Au10 Au 0.24500 0.66767 0.29589 1.00000
  Au11 Au 0.24500 0.03644 0.29589 1.00000
  Au12 Au 0.90300 0.89210 0.21580 1.00000
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