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Ba12Pd2Au5

Alexandria ALEX

Alex-ID: agm005669130 · Space group: C2/m (#12)

Basic Information

Formula
Ba12Pd2Au5
Alex-ID
agm005669130
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
867.71
ų
Cell a
9.1509
Å
Cell b
9.7505
Å
Cell c
11.5016
Å
α angle
104.76
°
β angle
90.00
°
γ angle
117.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba12Pd2Au5
Ba
12.00 · 63.2%
Pd
2.00 · 10.5%
Au
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-0.4922
eV/atom
Corrected total energy
-59.1964
eV
Raw total energy
-59.1964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9929
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C12_116_spg12

Decomposition

Ba6PdAu2 Ba2Pd BaAu

Computed at

2023-06-26 03:13:01.161228

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: agm005669130).

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 agm005669130
data_agm005669130
_cell_length_a     9.15092
_cell_length_b     9.75049
_cell_length_c     11.50164
_cell_angle_alpha  104.75797
_cell_angle_beta   90.00000
_cell_angle_gamma  117.98591
_cell_volume       867.71343
_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 0.94505 0.89010 0.17010 1.00000
  Ba2 Ba 0.07059 0.63173 0.85082 1.00000
  Ba3 Ba 0.56114 0.63173 0.85082 1.00000
  Ba4 Ba 0.11648 0.73675 0.48830 1.00000
  Ba5 Ba 0.62028 0.73675 0.48830 1.00000
  Ba6 Ba 0.53910 0.07820 0.83059 1.00000
  Ba7 Ba 0.46090 0.92180 0.16941 1.00000
  Ba8 Ba 0.88352 0.26325 0.51170 1.00000
  Ba9 Ba 0.37972 0.26325 0.51170 1.00000
  Ba10 Ba 0.92941 0.36827 0.14918 1.00000
  Ba11 Ba 0.43886 0.36827 0.14918 1.00000
  Ba12 Ba 0.05495 0.10990 0.82990 1.00000
  Pd1 Pd 0.75400 0.00000 0.00000 1.00000
  Pd2 Pd 0.24600 1.00000 1.00000 1.00000
  Au1 Au 0.28665 0.57330 0.62479 1.00000
  Au2 Au 0.25779 0.51557 0.01427 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
  Au4 Au 0.74221 0.48443 0.98573 1.00000
  Au5 Au 0.71335 0.42670 0.37521 1.00000
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