Navigation

HEAS Data Platform · Materials Science Database

BaBPdAu2

Alexandria ALEX

Alex-ID: agm001568596 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
BaBPdAu2
Alex-ID
agm001568596
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
207.18
ų
Cell a
6.1014
Å
Cell b
5.5654
Å
Cell c
6.1014
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaBPdAu2
B
1.00 · 20.0%
Au
2.00 · 40.0%
Ba
1.00 · 20.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
2.2604
eV/atom
Formation energy
1.7220
eV/atom
Corrected total energy
-11.7379
eV
Raw total energy
-11.7379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3186
Total magnetisation
0.9497
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

BPd2 Ba2Pd3Au7 BaB6 BaAu2

Computed at

2016-11-18 21:44:55

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: agm001568596).

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 agm001568596
data_agm001568596
_cell_length_a     6.10137
_cell_length_b     5.56544
_cell_length_c     6.10137
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       207.18304
_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 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.00000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
Get direct link