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BeAg2Pd

Alexandria ALEX

Alex-ID: agm002800749 · Space group: I-42d (#122)

Basic Information

Formula
BeAg2Pd
Alex-ID
agm002800749
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
131.01
ų
Cell a
3.7062
Å
Cell b
3.7062
Å
Cell c
9.8917
Å
α angle
79.20
°
β angle
79.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeAg2Pd
Be
2.00 · 25.0%
Pd
2.00 · 25.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5619
eV/atom
Formation energy
0.2658
eV/atom
Corrected total energy
-27.1163
eV
Raw total energy
-27.1163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
2.3161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Ag BePd

Computed at

2016-01-11 13:32:47

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: agm002800749).

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 agm002800749
data_agm002800749
_cell_length_a     3.70615
_cell_length_b     3.70615
_cell_length_c     9.89172
_cell_angle_alpha  79.20265
_cell_angle_beta   79.20265
_cell_angle_gamma  90.00000
_cell_volume       131.01329
_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 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
  Ag1 Ag 0.61953 0.12500 0.25000 1.00000
  Ag2 Ag 0.13047 0.62500 0.25000 1.00000
  Ag3 Ag 0.37500 0.38047 0.75000 1.00000
  Ag4 Ag 0.87500 0.86953 0.75000 1.00000
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