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Ba2Ga4Pd5

Alexandria ALEX

Alex-ID: agm005653064 · Space group: Fmmm (#69)

Basic Information

Formula
Ba2Ga4Pd5
Alex-ID
agm005653064
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
235.18
ų
Cell a
5.9242
Å
Cell b
6.0002
Å
Cell c
8.1641
Å
α angle
79.68
°
β angle
68.73
°
γ angle
60.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ga4Pd5
Ba
2.00 · 18.2%
Ga
4.00 · 36.4%
Pd
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-0.6893
eV/atom
Corrected total energy
-49.5088
eV
Raw total energy
-49.5088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0605
eV
DOS at Fermi level
7.3842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Ba(GaPd)2 BaGa2Pd3

Computed at

2023-06-21 14:04:17.350614

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: agm005653064).

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 agm005653064
data_agm005653064
_cell_length_a     5.92423
_cell_length_b     6.00021
_cell_length_c     8.16409
_cell_angle_alpha  79.68182
_cell_angle_beta   68.72635
_cell_angle_gamma  60.41795
_cell_volume       235.17999
_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 0.86520 0.00000 0.26960 1.00000
  Ba2 Ba 0.13480 1.00000 0.73040 1.00000
  Ga1 Ga 0.78884 0.67772 0.74460 1.00000
  Ga2 Ga 0.21116 0.32228 0.25540 1.00000
  Ga3 Ga 0.53344 0.67772 0.25540 1.00000
  Ga4 Ga 0.46656 0.32228 0.74460 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.25000 0.50000 0.50000 1.00000
  Pd5 Pd 0.75000 0.50000 0.50000 1.00000
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