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Ba2Al12Pd7

Alexandria ALEX

Alex-ID: agm005669917 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ba2Al12Pd7
Alex-ID
agm005669917
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
383.00
ų
Cell a
4.2845
Å
Cell b
10.1598
Å
Cell c
10.1598
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Al12Pd7
Ba
2.00 · 9.5%
Al
12.00 · 57.1%
Pd
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-0.6637
eV/atom
Corrected total energy
-99.0788
eV
Raw total energy
-99.0788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.7471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_14_spg174

Decomposition

BaAl3Pd2 BaAl5Pd2 AlPd

Computed at

2023-06-21 05:17:14.870359

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: agm005669917).

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 agm005669917
data_agm005669917
_cell_length_a     4.28447
_cell_length_b     10.15984
_cell_length_c     10.15984
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       383.00218
_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 0.50000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.66667 0.33333 1.00000
  Al1 Al 0.50000 0.93522 0.61542 1.00000
  Al2 Al 0.50000 0.68020 0.06478 1.00000
  Al3 Al 0.50000 0.38458 0.31980 1.00000
  Al4 Al 0.50000 0.25074 0.78375 1.00000
  Al5 Al 0.50000 0.53300 0.74926 1.00000
  Al6 Al 0.50000 0.21625 0.46700 1.00000
  Al7 Al 0.00000 0.04780 0.50274 1.00000
  Al8 Al 0.00000 0.45493 0.95220 1.00000
  Al9 Al 0.00000 0.49726 0.54507 1.00000
  Al10 Al 0.00000 0.81581 0.71829 1.00000
  Al11 Al 0.00000 0.90248 0.18419 1.00000
  Al12 Al 0.00000 0.28171 0.09752 1.00000
  Pd1 Pd 0.00000 0.33333 0.66667 1.00000
  Pd2 Pd 0.00000 0.10453 0.78199 1.00000
  Pd3 Pd 0.00000 0.67746 0.89547 1.00000
  Pd4 Pd 0.00000 0.21801 0.32254 1.00000
  Pd5 Pd 0.50000 0.66059 0.58471 1.00000
  Pd6 Pd 0.50000 0.92412 0.33941 1.00000
  Pd7 Pd 0.50000 0.41529 0.07588 1.00000
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