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Ba3Ag3Pd

Alexandria ALEX

Alex-ID: agm044300591 · Space group: Imm2 (#44)

Basic Information

Formula
Ba3Ag3Pd
Alex-ID
agm044300591
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
233.45
ų
Cell a
11.0774
Å
Cell b
11.0774
Å
Cell c
11.0774
Å
α angle
156.52
°
β angle
154.44
°
γ angle
34.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ag3Pd
Ba
3.00 · 42.9%
Ag
3.00 · 42.9%
Pd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.3301
eV/atom
Corrected total energy
-21.8256
eV
Raw total energy
-21.8256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_76_spg44

Decomposition

Ba2AgPd BaAg2

Computed at

2025-04-18 21:19:16

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: agm044300591).

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 agm044300591
data_agm044300591
_cell_length_a     11.07745
_cell_length_b     11.07745
_cell_length_c     11.07745
_cell_angle_alpha  156.51835
_cell_angle_beta   154.43723
_cell_angle_gamma  34.98514
_cell_volume       233.45129
_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 0.67732 0.17732 0.50000 1.00000
  Ba2 Ba 0.31385 0.81385 0.50000 1.00000
  Ba3 Ba 0.00550 0.00550 0.00000 1.00000
  Ag1 Ag 0.86169 0.36169 0.50000 1.00000
  Ag2 Ag 0.13614 0.63614 0.50000 1.00000
  Ag3 Ag 0.43739 0.43739 0.00000 1.00000
  Pd1 Pd 0.56826 0.56826 0.00000 1.00000
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