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Ba6PdPtAu

Alexandria ALEX

Alex-ID: agm065085328 · Space group: P-31c (#163)

Basic Information

Formula
Ba6PdPtAu
Alex-ID
agm065085328
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
826.90
ų
Cell a
7.9783
Å
Cell b
7.9783
Å
Cell c
15.0004
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6PdPtAu
Ba
12.00 · 66.7%
Pd
2.00 · 11.1%
Pt
2.00 · 11.1%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-0.5153
eV/atom
Corrected total energy
-61.4652
eV
Raw total energy
-61.4652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

Ba8Pt3Au Ba12Pd5Pt Ba6PtAu2

Computed at

2025-02-06 08:05:48

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: agm065085328).

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 agm065085328
data_agm065085328
_cell_length_a     7.97828
_cell_length_b     7.97828
_cell_length_c     15.00044
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       826.90044
_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
  Ba1 Ba 0.67028 0.67939 0.12575 1.00000
  Ba2 Ba 0.00911 0.32972 0.12575 1.00000
  Ba3 Ba 0.32972 0.00911 0.62575 1.00000
  Ba4 Ba 0.99089 0.67028 0.87425 1.00000
  Ba5 Ba 0.32061 0.32972 0.37425 1.00000
  Ba6 Ba 0.00911 0.67939 0.37425 1.00000
  Ba7 Ba 0.67939 0.00911 0.87425 1.00000
  Ba8 Ba 0.67028 0.99089 0.37425 1.00000
  Ba9 Ba 0.99089 0.32061 0.62575 1.00000
  Ba10 Ba 0.32061 0.99089 0.12575 1.00000
  Ba11 Ba 0.67939 0.67028 0.62575 1.00000
  Ba12 Ba 0.32972 0.32061 0.87425 1.00000
  Pd1 Pd 0.33333 0.66667 0.25000 1.00000
  Pd2 Pd 0.66667 0.33333 0.75000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.66667 0.33333 0.25000 1.00000
  Au2 Au 0.33333 0.66667 0.75000 1.00000
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