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Ba3(Ag2Pd)2

Alexandria ALEX

Alex-ID: agm005608158 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(Ag2Pd)2
Alex-ID
agm005608158
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.18
ų
Cell a
4.8069
Å
Cell b
6.5182
Å
Cell c
9.9821
Å
α angle
65.53
°
β angle
76.07
°
γ angle
68.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(Ag2Pd)2
Ba
3.00 · 33.3%
Ag
4.00 · 44.4%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-0.3534
eV/atom
Corrected total energy
-30.7397
eV
Raw total energy
-30.7397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
3.4187
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_600_spg12

Decomposition

BaAg2 BaPd2

Computed at

2023-06-27 20:29:09.746467

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: agm005608158).

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 agm005608158
data_agm005608158
_cell_length_a     4.80694
_cell_length_b     6.51820
_cell_length_c     9.98215
_cell_angle_alpha  65.53159
_cell_angle_beta   76.06761
_cell_angle_gamma  68.36255
_cell_volume       263.18045
_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 0.32808 0.68610 0.65774 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.67192 0.31390 0.34226 1.00000
  Ag1 Ag 0.27811 0.38366 0.06012 1.00000
  Ag2 Ag 0.72189 0.61634 0.93988 1.00000
  Ag3 Ag 0.05010 0.28157 0.61823 1.00000
  Ag4 Ag 0.94990 0.71843 0.38177 1.00000
  Pd1 Pd 0.39342 0.93668 0.27648 1.00000
  Pd2 Pd 0.60658 0.06332 0.72352 1.00000
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