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Ba(Al3Pd)2

Alexandria ALEX

Alex-ID: agm005658233 · Space group: Immm (#71)

Basic Information

Formula
Ba(Al3Pd)2
Alex-ID
agm005658233
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
193.56
ų
Cell a
4.4449
Å
Cell b
7.1209
Å
Cell c
7.1209
Å
α angle
67.97
°
β angle
71.81
°
γ angle
71.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Al3Pd)2
Ba
1.00 · 11.1%
Al
6.00 · 66.7%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1894
eV/atom
Formation energy
-0.3554
eV/atom
Corrected total energy
-37.9799
eV
Raw total energy
-37.9799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0755
eV
DOS at Fermi level
3.3379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1365_spg71

Decomposition

Al3Pd2 BaAl5Pd2 BaAl4

Computed at

2023-07-06 10:30:24.885123

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: agm005658233).

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 agm005658233
data_agm005658233
_cell_length_a     4.44490
_cell_length_b     7.12093
_cell_length_c     7.12092
_cell_angle_alpha  67.97325
_cell_angle_beta   71.80518
_cell_angle_gamma  71.80517
_cell_volume       193.55748
_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 1.00000 0.00000 0.00000 1.00000
  Al1 Al 0.27632 0.05768 0.38899 1.00000
  Al2 Al 0.72368 0.94232 0.61101 1.00000
  Al3 Al 0.72368 0.61101 0.94232 1.00000
  Al4 Al 0.50000 0.66664 0.33336 1.00000
  Al5 Al 0.50000 0.33336 0.66664 1.00000
  Al6 Al 0.27632 0.38899 0.05768 1.00000
  Pd1 Pd 0.30012 0.70047 0.70047 1.00000
  Pd2 Pd 0.69988 0.29953 0.29953 1.00000
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