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Ba(Al2Pd)2

Alexandria ALEX

Alex-ID: agm006044166 · Space group: C2/m (#12)

Basic Information

Formula
Ba(Al2Pd)2
Alex-ID
agm006044166
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.08
ų
Cell a
5.8744
Å
Cell b
5.8744
Å
Cell c
5.4388
Å
α angle
59.29
°
β angle
59.29
°
γ angle
70.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Al2Pd)2
Ba
1.00 · 14.3%
Pd
2.00 · 28.6%
Al
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2845
eV/atom
Formation energy
-0.3572
eV/atom
Corrected total energy
-29.7909
eV
Raw total energy
-29.7909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0504
eV
DOS at Fermi level
1.9328
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_115_spg139

Decomposition

BaAl3Pd2 BaAl5Pd2

Computed at

2023-08-29 16:33:16

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: agm006044166).

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 agm006044166
data_agm006044166
_cell_length_a     5.87441
_cell_length_b     5.87441
_cell_length_c     5.43883
_cell_angle_alpha  59.28971
_cell_angle_beta   59.28971
_cell_angle_gamma  70.58929
_cell_volume       138.08490
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.43482 0.43482 0.81894 1.00000
  Pd2 Pd 0.56518 0.56518 0.18106 1.00000
  Al1 Al 0.61086 0.02497 0.68167 1.00000
  Al2 Al 0.38914 0.97503 0.31833 1.00000
  Al3 Al 0.97503 0.38914 0.31833 1.00000
  Al4 Al 0.02497 0.61086 0.68167 1.00000
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