Navigation

HEAS Data Platform · Materials Science Database

BaBiPd

Alexandria ALEX

Alex-ID: agm069465652 · Space group: I4_1md (#109)

Basic Information

Formula
BaBiPd
Alex-ID
agm069465652
Elements
3
Sites
6
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
192.62
ų
Cell a
8.9870
Å
Cell b
8.9870
Å
Cell c
8.9870
Å
α angle
148.94
°
β angle
148.94
°
γ angle
44.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaBiPd
Ba
2.00 · 33.3%
Bi
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7442
eV/atom
Corrected total energy
-26.4581
eV
Raw total energy
-26.4581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
3.5684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_13_spg8

Decomposition

BaBiPd

Computed at

2024-10-31 23:01:06.600259

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: agm069465652).

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 agm069465652
data_agm069465652
_cell_length_a     8.98704
_cell_length_b     8.98704
_cell_length_c     8.98704
_cell_angle_alpha  148.94156
_cell_angle_beta   148.94156
_cell_angle_gamma  44.49734
_cell_volume       192.62094
_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 0.66850 0.16850 0.50000 1.00000
  Ba2 Ba 0.91850 0.91850 0.00000 1.00000
  Bi1 Bi 0.25100 0.75100 0.50000 1.00000
  Bi2 Bi 0.50100 0.50100 0.00000 1.00000
  Pd1 Pd 0.33473 0.33473 0.00000 1.00000
  Pd2 Pd 0.08473 0.58473 0.50000 1.00000
Get direct link