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Be4PPd8

Alexandria ALEX

Alex-ID: agm097323558 · Space group: Cm (#8)

Basic Information

Formula
Be4PPd8
Alex-ID
agm097323558
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
175.82
ų
Cell a
6.9070
Å
Cell b
6.9070
Å
Cell c
4.2611
Å
α angle
90.61
°
β angle
89.39
°
γ angle
120.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be4PPd8
Be
4.00 · 30.8%
P
1.00 · 7.7%
Pd
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1752
eV/atom
Formation energy
-0.3637
eV/atom
Corrected total energy
-66.5860
eV
Raw total energy
-66.5860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_543_spg12

Decomposition

Be3Pd5 PPd3 BePd

Computed at

2025-06-02 10:45:39

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: agm097323558).

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 agm097323558
data_agm097323558
_cell_length_a     6.90701
_cell_length_b     6.90701
_cell_length_c     4.26112
_cell_angle_alpha  90.61363
_cell_angle_beta   89.38637
_cell_angle_gamma  120.12010
_cell_volume       175.82239
_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 0.97677 0.02323 0.00128 1.00000
  Be2 Be 0.99439 0.46659 0.08792 1.00000
  Be3 Be 0.53341 0.00561 0.08792 1.00000
  Be4 Be 0.49835 0.50165 0.81184 1.00000
  P1 P 0.98940 0.01060 0.50326 1.00000
  Pd1 Pd 0.86713 0.65334 0.75337 1.00000
  Pd2 Pd 0.80311 0.19689 0.70773 1.00000
  Pd3 Pd 0.31577 0.68423 0.76504 1.00000
  Pd4 Pd 0.34666 0.13287 0.75337 1.00000
  Pd5 Pd 0.63500 0.76588 0.26804 1.00000
  Pd6 Pd 0.64102 0.35898 0.24132 1.00000
  Pd7 Pd 0.16901 0.83099 0.25460 1.00000
  Pd8 Pd 0.23412 0.36500 0.26804 1.00000
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