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BeBiPd4

Alexandria ALEX

Alex-ID: agm003746166 · Space group: P2_1/c (#14)

Basic Information

Formula
BeBiPd4
Alex-ID
agm003746166
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
199.88
ų
Cell a
4.7706
Å
Cell b
5.4662
Å
Cell c
7.7436
Å
α angle
90.00
°
β angle
81.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeBiPd4
Be
2.00 · 16.7%
Bi
2.00 · 16.7%
Pd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1543
eV/atom
Formation energy
-0.2361
eV/atom
Corrected total energy
-59.5906
eV
Raw total energy
-59.5906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0923
eV
DOS at Fermi level
5.2656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1217_spg14

Decomposition

Bi2Pd5 Be3Pd5 BiPd

Computed at

2022-04-18 06:59:26.727405

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: agm003746166).

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 agm003746166
data_agm003746166
_cell_length_a     4.77061
_cell_length_b     5.46616
_cell_length_c     7.74357
_cell_angle_alpha  90.00000
_cell_angle_beta   81.82531
_cell_angle_gamma  90.00000
_cell_volume       199.87695
_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 0.00000 0.50000 1.00000
  Be2 Be 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.95610 0.59336 0.21908 1.00000
  Pd2 Pd 0.54390 0.09336 0.78092 1.00000
  Pd3 Pd 0.43193 0.38077 0.36101 1.00000
  Pd4 Pd 0.06807 0.88077 0.63899 1.00000
  Pd5 Pd 0.04390 0.40664 0.78092 1.00000
  Pd6 Pd 0.45610 0.90664 0.21908 1.00000
  Pd7 Pd 0.56807 0.61923 0.63899 1.00000
  Pd8 Pd 0.93193 0.11923 0.36101 1.00000
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