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Ba12Pd6Pt

Alexandria ALEX

Alex-ID: agm006092283 · Space group: R-3 (#148)

Basic Information

Formula
Ba12Pd6Pt
Alex-ID
agm006092283
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
795.50
ų
Cell a
9.4079
Å
Cell b
9.4079
Å
Cell c
9.4079
Å
α angle
99.33
°
β angle
99.33
°
γ angle
99.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba12Pd6Pt
Ba
12.00 · 63.2%
Pd
6.00 · 31.6%
Pt
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-0.4377
eV/atom
Corrected total energy
-68.6346
eV
Raw total energy
-68.6346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

Ba3Pd2 Ba12Pd5Pt Ba2Pt

Computed at

2023-08-26 05:19:46.914837

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: agm006092283).

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 agm006092283
data_agm006092283
_cell_length_a     9.40789
_cell_length_b     9.40789
_cell_length_c     9.40789
_cell_angle_alpha  99.32672
_cell_angle_beta   99.32673
_cell_angle_gamma  99.32673
_cell_volume       795.49716
_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 0.82110 0.58491 0.41922 1.00000
  Ba2 Ba 0.41922 0.82110 0.58491 1.00000
  Ba3 Ba 0.58491 0.41922 0.82110 1.00000
  Ba4 Ba 0.17890 0.41509 0.58078 1.00000
  Ba5 Ba 0.58078 0.17890 0.41509 1.00000
  Ba6 Ba 0.41509 0.58078 0.17890 1.00000
  Ba7 Ba 0.08665 0.95284 0.32038 1.00000
  Ba8 Ba 0.04716 0.67962 0.91335 1.00000
  Ba9 Ba 0.67962 0.91335 0.04716 1.00000
  Ba10 Ba 0.91335 0.04716 0.67962 1.00000
  Ba11 Ba 0.95284 0.32038 0.08665 1.00000
  Ba12 Ba 0.32038 0.08665 0.95284 1.00000
  Pd1 Pd 0.68862 0.86706 0.38173 1.00000
  Pd2 Pd 0.61827 0.31138 0.13294 1.00000
  Pd3 Pd 0.13294 0.61827 0.31138 1.00000
  Pd4 Pd 0.31138 0.13294 0.61827 1.00000
  Pd5 Pd 0.38173 0.68862 0.86706 1.00000
  Pd6 Pd 0.86706 0.38173 0.68862 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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