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Ba(Ag3Pd2)2

Alexandria ALEX

Alex-ID: agm003662019 · Space group: I-42m (#121)

Basic Information

Formula
Ba(Ag3Pd2)2
Alex-ID
agm003662019
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
242.53
ų
Cell a
7.0154
Å
Cell b
7.0154
Å
Cell c
7.0154
Å
α angle
89.26
°
β angle
120.43
°
γ angle
120.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Ag3Pd2)2
Ba
1.00 · 9.1%
Ag
6.00 · 54.5%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3128
eV/atom
Formation energy
0.1179
eV/atom
Corrected total energy
-38.5048
eV
Raw total energy
-38.5048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
4.0751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

BaAg2Pd3 Ag3Pd Ba2(AgPd)5

Computed at

2022-04-08 12:21:30.130296

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: agm003662019).

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 agm003662019
data_agm003662019
_cell_length_a     7.01545
_cell_length_b     7.01545
_cell_length_c     7.01545
_cell_angle_alpha  89.25528
_cell_angle_beta   120.43089
_cell_angle_gamma  120.43089
_cell_volume       242.53471
_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
  Ag1 Ag 0.00000 0.74968 0.45056 1.00000
  Ag2 Ag 0.00000 0.45056 0.74968 1.00000
  Ag3 Ag 0.70088 0.25032 0.25032 1.00000
  Ag4 Ag 0.50000 0.00000 0.50000 1.00000
  Ag5 Ag 0.29912 0.54944 0.54944 1.00000
  Ag6 Ag 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.10841 0.55701 1.00000
  Pd2 Pd 0.55140 0.44299 0.44299 1.00000
  Pd3 Pd 0.00000 0.55701 0.10841 1.00000
  Pd4 Pd 0.44860 0.89159 0.89159 1.00000
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