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Ca6PdAu3

Alexandria ALEX

Alex-ID: agm005990905 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ca6PdAu3
Alex-ID
agm005990905
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
574.86
ų
Cell a
4.3153
Å
Cell b
10.9959
Å
Cell c
12.9111
Å
α angle
110.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6PdAu3
Ca
12.00 · 60.0%
Pd
2.00 · 10.0%
Au
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
-0.6320
eV/atom
Corrected total energy
-66.7137
eV
Raw total energy
-66.7137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0453
eV
DOS at Fermi level
11.2352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_56_spg11

Decomposition

Ca3Au2 Ca3Pd2

Computed at

2023-09-13 05:25:13

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: agm005990905).

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 agm005990905
data_agm005990905
_cell_length_a     4.31528
_cell_length_b     10.99587
_cell_length_c     12.91112
_cell_angle_alpha  110.22695
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       574.85510
_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 0.75000 0.47471 0.61509 1.00000
  Ca2 Ca 0.25000 0.52529 0.38491 1.00000
  Ca3 Ca 0.75000 0.84855 0.10851 1.00000
  Ca4 Ca 0.25000 0.15145 0.89149 1.00000
  Ca5 Ca 0.75000 0.42224 0.09161 1.00000
  Ca6 Ca 0.25000 0.57776 0.90839 1.00000
  Ca7 Ca 0.75000 0.75326 0.32695 1.00000
  Ca8 Ca 0.25000 0.24674 0.67305 1.00000
  Ca9 Ca 0.75000 0.09917 0.42946 1.00000
  Ca10 Ca 0.25000 0.90083 0.57054 1.00000
  Ca11 Ca 0.75000 0.84363 0.79447 1.00000
  Ca12 Ca 0.25000 0.15637 0.20553 1.00000
  Pd1 Pd 0.75000 0.07599 0.70352 1.00000
  Pd2 Pd 0.25000 0.92401 0.29648 1.00000
  Au1 Au 0.75000 0.36159 0.83935 1.00000
  Au2 Au 0.25000 0.63841 0.16065 1.00000
  Au3 Au 0.75000 0.69624 0.53733 1.00000
  Au4 Au 0.25000 0.30376 0.46267 1.00000
  Au5 Au 0.75000 0.10293 0.03494 1.00000
  Au6 Au 0.25000 0.89707 0.96506 1.00000
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