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B(Pd2Au)2

Alexandria ALEX

Alex-ID: agm096564050 · Space group: Pm (#6)

Basic Information

Formula
B(Pd2Au)2
Alex-ID
agm096564050
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
106.61
ų
Cell a
3.0360
Å
Cell b
4.9612
Å
Cell c
7.0783
Å
α angle
89.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B(Pd2Au)2
B
1.00 · 14.3%
Pd
4.00 · 57.1%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-0.1305
eV/atom
Corrected total energy
-34.9168
eV
Raw total energy
-34.9168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2618
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

BPd4Au PdAu3 BPd2

Computed at

2025-04-10 14:07:49

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: agm096564050).

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 agm096564050
data_agm096564050
_cell_length_a     3.03595
_cell_length_b     4.96122
_cell_length_c     7.07831
_cell_angle_alpha  89.90093
_cell_angle_beta   90.00380
_cell_angle_gamma  90.00281
_cell_volume       106.61357
_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
  B1 B 0.00004 0.44291 0.07995 1.00000
  Pd1 Pd 0.49997 0.58780 0.89895 1.00000
  Pd2 Pd 0.00002 0.77766 0.24484 1.00000
  Pd3 Pd 0.99992 0.42302 0.56897 1.00000
  Pd4 Pd 0.50006 0.26924 0.24444 1.00000
  Au1 Au 0.99999 0.07947 0.89635 1.00000
  Au2 Au 0.49999 0.91991 0.56649 1.00000
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