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Be5CuPd4

Alexandria ALEX

Alex-ID: agm003642913 · Space group: P4/mmm (#123)

Basic Information

Formula
Be5CuPd4
Alex-ID
agm003642913
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
110.93
ų
Cell a
2.7981
Å
Cell b
2.7981
Å
Cell c
14.1681
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be5CuPd4
Be
5.00 · 50.0%
Cu
1.00 · 10.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-0.4755
eV/atom
Corrected total energy
-48.3176
eV
Raw total energy
-48.3176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Be4CuPd Cu BePd

Computed at

2022-04-06 04:45:01.730413

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: agm003642913).

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 agm003642913
data_agm003642913
_cell_length_a     2.79811
_cell_length_b     2.79811
_cell_length_c     14.16813
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       110.92809
_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 0.09099 1.00000
  Be2 Be 0.50000 0.50000 0.29586 1.00000
  Be3 Be 0.50000 0.50000 0.50000 1.00000
  Be4 Be 0.50000 0.50000 0.70414 1.00000
  Be5 Be 0.50000 0.50000 0.90901 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.19505 1.00000
  Pd2 Pd 0.00000 0.00000 0.39864 1.00000
  Pd3 Pd 0.00000 0.00000 0.60136 1.00000
  Pd4 Pd 0.00000 0.00000 0.80495 1.00000
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