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AgBiPd6

Alexandria ALEX

Alex-ID: agm070085948 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
AgBiPd6
Alex-ID
agm070085948
Elements
3
Sites
32
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
537.76
ų
Cell a
7.0400
Å
Cell b
7.0400
Å
Cell c
11.4876
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgBiPd6
Ag
4.00 · 12.5%
Bi
4.00 · 12.5%
Pd
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.1435
eV/atom
Corrected total energy
-156.1481
eV
Raw total energy
-156.1481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
30.0060
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC6_123_spg65

Decomposition

BiPd5 AgPd

Computed at

2024-12-20 06:39:10

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: agm070085948).

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 agm070085948
data_agm070085948
_cell_length_a     7.03997
_cell_length_b     7.03997
_cell_length_c     11.48762
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.17414
_cell_volume       537.75615
_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 0.75069 0.24931 0.00000 1.00000
  Ag2 Ag 0.24931 0.75069 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.75382 1.00000
  Ag4 Ag 0.50000 0.50000 0.24618 1.00000
  Bi1 Bi 0.74887 0.25113 0.50000 1.00000
  Bi2 Bi 0.25113 0.74887 0.50000 1.00000
  Bi3 Bi 0.00000 0.00000 0.75813 1.00000
  Bi4 Bi 0.00000 0.00000 0.24187 1.00000
  Pd1 Pd 0.74882 0.25118 0.75276 1.00000
  Pd2 Pd 0.12665 0.37878 0.87705 1.00000
  Pd3 Pd 0.87335 0.62122 0.87705 1.00000
  Pd4 Pd 0.25118 0.74882 0.75276 1.00000
  Pd5 Pd 0.62122 0.87335 0.87705 1.00000
  Pd6 Pd 0.37878 0.12665 0.87705 1.00000
  Pd7 Pd 0.50000 0.50000 0.50000 1.00000
  Pd8 Pd 0.87188 0.62488 0.62707 1.00000
  Pd9 Pd 0.62488 0.87188 0.62707 1.00000
  Pd10 Pd 0.74882 0.25118 0.24724 1.00000
  Pd11 Pd 0.12812 0.37512 0.37293 1.00000
  Pd12 Pd 0.87188 0.62488 0.37293 1.00000
  Pd13 Pd 0.25118 0.74882 0.24724 1.00000
  Pd14 Pd 0.62488 0.87188 0.37293 1.00000
  Pd15 Pd 0.37512 0.12812 0.37293 1.00000
  Pd16 Pd 0.50000 0.50000 0.00000 1.00000
  Pd17 Pd 0.87335 0.62122 0.12295 1.00000
  Pd18 Pd 0.62122 0.87335 0.12295 1.00000
  Pd19 Pd 0.00000 0.00000 0.50000 1.00000
  Pd20 Pd 0.37512 0.12812 0.62707 1.00000
  Pd21 Pd 0.12812 0.37512 0.62707 1.00000
  Pd22 Pd 0.00000 0.00000 0.00000 1.00000
  Pd23 Pd 0.37878 0.12665 0.12295 1.00000
  Pd24 Pd 0.12665 0.37878 0.12295 1.00000
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