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PdAu12

Alexandria ALEX

Alex-ID: agm060043624 · Space group: C2/m (#12)

Basic Information

Formula
PdAu12
Alex-ID
agm060043624
Elements
2
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.71
ų
Cell a
5.0817
Å
Cell b
5.0817
Å
Cell c
12.4056
Å
α angle
85.28
°
β angle
85.28
°
γ angle
46.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdAu12
Pd
1.00 · 7.7%
Au
12.00 · 92.3%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.0204
eV/atom
Corrected total energy
-44.7869
eV
Raw total energy
-44.7869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
3.5312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB12_33_spg166

Decomposition

PdAu5 PdAu17

Computed at

2024-11-13 09:16:16.160364

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: agm060043624).

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 agm060043624
data_agm060043624
_cell_length_a     5.08170
_cell_length_b     5.08170
_cell_length_c     12.40565
_cell_angle_alpha  85.28270
_cell_angle_beta   85.28270
_cell_angle_gamma  46.56889
_cell_volume       231.71120
_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
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.53847 0.53847 0.61685 1.00000
  Au2 Au 0.92315 0.92315 0.77305 1.00000
  Au3 Au 0.07685 0.07685 0.22695 1.00000
  Au4 Au 0.46153 0.46153 0.38315 1.00000
  Au5 Au 0.23083 0.23083 0.69428 1.00000
  Au6 Au 0.69222 0.69222 0.07464 1.00000
  Au7 Au 0.76917 0.76917 0.30572 1.00000
  Au8 Au 0.30778 0.30778 0.92536 1.00000
  Au9 Au 0.84626 0.84626 0.53932 1.00000
  Au10 Au 0.38612 0.38612 0.15026 1.00000
  Au11 Au 0.61388 0.61388 0.84974 1.00000
  Au12 Au 0.15374 0.15374 0.46068 1.00000
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