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Ba2PPd2

Alexandria ALEX

Alex-ID: agm005283877 · Space group: Pnma (#62)

Basic Information

Formula
Ba2PPd2
Alex-ID
agm005283877
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
527.36
ų
Cell a
6.9349
Å
Cell b
7.8307
Å
Cell c
9.7111
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2PPd2
Ba
8.00 · 40.0%
P
4.00 · 20.0%
Pd
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1032
eV/atom
Formation energy
-0.6926
eV/atom
Corrected total energy
-92.4151
eV
Raw total energy
-92.4151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
10.2393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1303_spg62

Decomposition

Ba3P2 Ba2Pd3 BaPPd

Computed at

2023-05-08 14:08:30.337387

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: agm005283877).

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 agm005283877
data_agm005283877
_cell_length_a     6.93494
_cell_length_b     7.83065
_cell_length_c     9.71106
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       527.35992
_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 0.98418 0.24359 0.55721 1.00000
  Ba2 Ba 0.48418 0.25641 0.44279 1.00000
  Ba3 Ba 0.51582 0.74359 0.55721 1.00000
  Ba4 Ba 0.01582 0.75641 0.44279 1.00000
  Ba5 Ba 0.01582 0.75641 0.05721 1.00000
  Ba6 Ba 0.51582 0.74359 0.94279 1.00000
  Ba7 Ba 0.48418 0.25641 0.05721 1.00000
  Ba8 Ba 0.98418 0.24359 0.94279 1.00000
  P1 P 0.84887 0.91670 0.75000 1.00000
  P2 P 0.65113 0.41670 0.75000 1.00000
  P3 P 0.34887 0.58330 0.25000 1.00000
  P4 P 0.15113 0.08330 0.25000 1.00000
  Pd1 Pd 0.19703 0.95954 0.75000 1.00000
  Pd2 Pd 0.30297 0.45954 0.75000 1.00000
  Pd3 Pd 0.07097 0.39118 0.25000 1.00000
  Pd4 Pd 0.69703 0.54046 0.25000 1.00000
  Pd5 Pd 0.42903 0.89118 0.25000 1.00000
  Pd6 Pd 0.80297 0.04046 0.25000 1.00000
  Pd7 Pd 0.57097 0.10882 0.75000 1.00000
  Pd8 Pd 0.92903 0.60882 0.75000 1.00000
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