Navigation

HEAS Data Platform · Materials Science Database

BaBPd2

Alexandria ALEX

Alex-ID: agm002256201 · Space group: P6_422 (#181)

Basic Information

Formula
BaBPd2
Alex-ID
agm002256201
Elements
3
Sites
12
Space group
P6_422 (#181)
Crystal system
hexagonal
Volume
233.73
ų
Cell a
5.8908
Å
Cell b
5.8911
Å
Cell c
7.7770
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaBPd2
B
3.00 · 25.0%
Ba
3.00 · 25.0%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1974
eV/atom
Formation energy
-0.3121
eV/atom
Corrected total energy
-60.7029
eV
Raw total energy
-60.7029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_436_spg180

Decomposition

BaB6 BaPd2 BaBPd4

Computed at

2019-01-04 17:54:58

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: agm002256201).

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 agm002256201
data_agm002256201
_cell_length_a     5.89079
_cell_length_b     5.89115
_cell_length_c     7.77698
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99880
_cell_volume       233.73313
_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
  B1 B 0.00000 0.50000 0.49999 1.00000
  B2 B 0.50000 0.00000 0.16666 1.00000
  B3 B 0.50000 0.50000 0.83335 1.00000
  Ba1 Ba 0.50000 0.00000 0.66666 1.00000
  Ba2 Ba 0.00000 0.50000 0.99999 1.00000
  Ba3 Ba 0.50000 0.50000 0.33335 1.00000
  Pd1 Pd 0.69715 0.84858 0.99999 1.00000
  Pd2 Pd 0.84856 0.69712 0.66666 1.00000
  Pd3 Pd 0.15142 0.84858 0.33334 1.00000
  Pd4 Pd 0.15144 0.30288 0.66666 1.00000
  Pd5 Pd 0.84858 0.15142 0.33334 1.00000
  Pd6 Pd 0.30285 0.15142 0.99999 1.00000
Get direct link