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Ba3GaPd3

Alexandria ALEX

Alex-ID: agm044964569 · Space group: Imm2 (#44)

Basic Information

Formula
Ba3GaPd3
Alex-ID
agm044964569
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
211.03
ų
Cell a
10.6154
Å
Cell b
10.6154
Å
Cell c
10.6154
Å
α angle
155.40
°
β angle
154.89
°
γ angle
35.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3GaPd3
Ba
3.00 · 42.9%
Ga
1.00 · 14.3%
Pd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.5426
eV/atom
Corrected total energy
-28.1742
eV
Raw total energy
-28.1742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_599_spg44

Decomposition

Ba3Ga2Pd3 BaPd

Computed at

2025-06-12 04:27:17

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: agm044964569).

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 agm044964569
data_agm044964569
_cell_length_a     10.61543
_cell_length_b     10.61543
_cell_length_c     10.61543
_cell_angle_alpha  155.40289
_cell_angle_beta   154.89160
_cell_angle_gamma  35.43600
_cell_volume       211.03044
_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 0.81167 0.31167 0.50000 1.00000
  Ba2 Ba 0.17889 0.67889 0.50000 1.00000
  Ba3 Ba 0.00657 0.00657 0.00000 1.00000
  Ga1 Ga 0.43346 0.43346 0.00000 1.00000
  Pd1 Pd 0.64186 0.14186 0.50000 1.00000
  Pd2 Pd 0.36991 0.86991 0.50000 1.00000
  Pd3 Pd 0.55742 0.55742 0.00000 1.00000
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