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Be4CoPd3

Alexandria ALEX

Alex-ID: agm005998987 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Be4CoPd3
Alex-ID
agm005998987
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
85.13
ų
Cell a
2.7710
Å
Cell b
2.7710
Å
Cell c
11.0860
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be4CoPd3
Be
4.00 · 50.0%
Co
1.00 · 12.5%
Pd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.5296
eV/atom
Corrected total energy
-41.8440
eV
Raw total energy
-41.8440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0356
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

Be3CoPd2 BePd

Computed at

2023-09-14 17:23:19.557258

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: agm005998987).

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 agm005998987
data_agm005998987
_cell_length_a     2.77103
_cell_length_b     2.77103
_cell_length_c     11.08599
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       85.12518
_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 0.00000 0.00000 0.89691 1.00000
  Be2 Be 0.00000 0.00000 0.10309 1.00000
  Be3 Be 0.00000 0.00000 0.36783 1.00000
  Be4 Be 0.00000 0.00000 0.63217 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.24221 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pd3 Pd 0.50000 0.50000 0.75779 1.00000
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