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BePd

Alexandria ALEX

Alex-ID: agm010197774 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
BePd
Alex-ID
agm010197774
Elements
2
Sites
16
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
183.48
ų
Cell a
4.3891
Å
Cell b
4.6767
Å
Cell c
8.9384
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BePd
Be
8.00 · 50.0%
Pd
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0794
eV/atom
Formation energy
-0.5127
eV/atom
Corrected total energy
-79.5552
eV
Raw total energy
-79.5552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0851
eV
DOS at Fermi level
4.5621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2335_spg62

Decomposition

BePd

Computed at

2024-03-10 02:40:25.300609

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: agm010197774).

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 agm010197774
data_agm010197774
_cell_length_a     4.38913
_cell_length_b     4.67669
_cell_length_c     8.93844
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.47564
_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 0.16537 0.15383 0.28578 1.00000
  Be2 Be 0.83463 0.65383 0.21422 1.00000
  Be3 Be 0.66537 0.34617 0.71422 1.00000
  Be4 Be 0.33463 0.84617 0.78578 1.00000
  Be5 Be 0.68570 0.08567 0.93142 1.00000
  Be6 Be 0.31430 0.58567 0.56858 1.00000
  Be7 Be 0.18570 0.41433 0.06858 1.00000
  Be8 Be 0.81430 0.91433 0.43142 1.00000
  Pd1 Pd 0.33628 0.65357 0.30647 1.00000
  Pd2 Pd 0.66372 0.15357 0.19353 1.00000
  Pd3 Pd 0.83628 0.84643 0.69353 1.00000
  Pd4 Pd 0.16372 0.34643 0.80647 1.00000
  Pd5 Pd 0.16142 0.92112 0.03330 1.00000
  Pd6 Pd 0.83858 0.42112 0.46670 1.00000
  Pd7 Pd 0.66142 0.57888 0.96670 1.00000
  Pd8 Pd 0.33858 0.07888 0.53330 1.00000
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