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BaPd2Pt

Alexandria ALEX

Alex-ID: agm005682958 · Space group: R-3m (#166)

Basic Information

Formula
BaPd2Pt
Alex-ID
agm005682958
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
253.31
ų
Cell a
5.7086
Å
Cell b
5.7086
Å
Cell c
9.5613
Å
α angle
72.63
°
β angle
72.63
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPd2Pt
Ba
3.00 · 25.0%
Pd
6.00 · 50.0%
Pt
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-0.4705
eV/atom
Corrected total energy
-60.8354
eV
Raw total energy
-60.8354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
8.9719
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_7187_spg166

Decomposition

BaPdPt BaPd3 Ba2(PdPt)5

Computed at

2023-07-13 06:13:47.711373

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: agm005682958).

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 agm005682958
data_agm005682958
_cell_length_a     5.70864
_cell_length_b     5.70864
_cell_length_c     9.56131
_cell_angle_alpha  72.63079
_cell_angle_beta   72.63079
_cell_angle_gamma  60.00003
_cell_volume       253.30534
_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 0.86017 0.86017 0.41948 1.00000
  Ba2 Ba 0.13983 0.13983 0.58052 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.41912 0.41912 0.24293 1.00000
  Pd2 Pd 0.91883 0.41912 0.24293 1.00000
  Pd3 Pd 0.41912 0.91883 0.24293 1.00000
  Pd4 Pd 0.58088 0.58088 0.75707 1.00000
  Pd5 Pd 0.58088 0.08117 0.75707 1.00000
  Pd6 Pd 0.08117 0.58088 0.75707 1.00000
  Pt1 Pt 0.66807 0.66807 0.99578 1.00000
  Pt2 Pt 0.33193 0.33193 0.00422 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
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