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BePd3Au

Alexandria ALEX

Alex-ID: agm005841376 · Space group: Pmma (#51)

Basic Information

Formula
BePd3Au
Alex-ID
agm005841376
Elements
3
Sites
10
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
146.16
ų
Cell a
2.8321
Å
Cell b
6.7446
Å
Cell c
7.6515
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BePd3Au
Be
2.00 · 20.0%
Pd
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-0.2602
eV/atom
Corrected total energy
-47.7662
eV
Raw total energy
-47.7662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0273
eV
DOS at Fermi level
6.6314
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1384_spg51

Decomposition

PdAu Be2Pd5Au

Computed at

2023-07-02 22:50:28.454624

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: agm005841376).

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 agm005841376
data_agm005841376
_cell_length_a     2.83212
_cell_length_b     6.74463
_cell_length_c     7.65147
_cell_angle_alpha  90.00001
_cell_angle_beta   89.99893
_cell_angle_gamma  89.99998
_cell_volume       146.15520
_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
  Be1 Be 0.59071 0.61226 0.13771 1.00000
  Be2 Be 0.59070 0.61233 0.63776 1.00000
  Pd1 Pd 0.09061 0.89589 0.58192 1.00000
  Pd2 Pd 0.09050 0.32873 0.69339 1.00000
  Pd3 Pd 0.09062 0.32872 0.08191 1.00000
  Pd4 Pd 0.09072 0.67074 0.88769 1.00000
  Pd5 Pd 0.09051 0.89588 0.19338 1.00000
  Pd6 Pd 0.09072 0.55394 0.38769 1.00000
  Au1 Au 0.59062 0.03712 0.88764 1.00000
  Au2 Au 0.59061 0.18754 0.38764 1.00000
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