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AgBi2Pd5

Alexandria ALEX

Alex-ID: agm005963551 · Space group: I4/mmm (#139)

Basic Information

Formula
AgBi2Pd5
Alex-ID
agm005963551
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
148.46
ų
Cell a
5.0315
Å
Cell b
5.0315
Å
Cell c
6.8593
Å
α angle
111.52
°
β angle
111.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgBi2Pd5
Ag
1.00 · 12.5%
Bi
2.00 · 25.0%
Pd
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-0.1698
eV/atom
Corrected total energy
-37.9355
eV
Raw total energy
-37.9355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

Bi2Pd5 Ag

Computed at

2023-09-03 11:31:31

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: agm005963551).

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 agm005963551
data_agm005963551
_cell_length_a     5.03146
_cell_length_b     5.03146
_cell_length_c     6.85929
_cell_angle_alpha  111.51609
_cell_angle_beta   111.51610
_cell_angle_gamma  89.99998
_cell_volume       148.46265
_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
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.74140 0.74140 0.48280 1.00000
  Bi2 Bi 0.25860 0.25860 0.51720 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.87910 0.37910 0.75820 1.00000
  Pd3 Pd 0.37910 0.87910 0.75820 1.00000
  Pd4 Pd 0.12090 0.62090 0.24180 1.00000
  Pd5 Pd 0.62090 0.12090 0.24180 1.00000
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