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Be2H5Pd12

Alexandria ALEX

Alex-ID: agm003370150 · Space group: C2/m (#12)

Basic Information

Formula
Be2H5Pd12
Alex-ID
agm003370150
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
219.58
ų
Cell a
5.6016
Å
Cell b
6.1780
Å
Cell c
7.3847
Å
α angle
103.72
°
β angle
90.00
°
γ angle
116.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2H5Pd12
Be
2.00 · 10.5%
H
5.00 · 26.3%
Pd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1051
eV/atom
Formation energy
-0.1443
eV/atom
Corrected total energy
-88.7063
eV
Raw total energy
-88.7063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_100_spg12

Decomposition

BePd3 HPd Pd

Computed at

2022-02-06 21:43:32.331400

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: agm003370150).

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 agm003370150
data_agm003370150
_cell_length_a     5.60163
_cell_length_b     6.17795
_cell_length_c     7.38472
_cell_angle_alpha  103.71598
_cell_angle_beta   90.00000
_cell_angle_gamma  116.95926
_cell_volume       219.58067
_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 0.76916 1.00000 0.00000 1.00000
  Be2 Be 0.23084 0.00000 1.00000 1.00000
  H1 H 0.26748 0.53495 0.51538 1.00000
  H2 H 0.27573 0.55146 0.04582 1.00000
  H3 H 0.00000 0.00000 0.50000 1.00000
  H4 H 0.72427 0.44854 0.95418 1.00000
  H5 H 0.73252 0.46505 0.48462 1.00000
  Pd1 Pd 0.93719 0.87437 0.20498 1.00000
  Pd2 Pd 0.05092 0.60014 0.84473 1.00000
  Pd3 Pd 0.54922 0.60014 0.84473 1.00000
  Pd4 Pd 0.12893 0.75297 0.51320 1.00000
  Pd5 Pd 0.62404 0.75297 0.51320 1.00000
  Pd6 Pd 0.55560 0.11119 0.80463 1.00000
  Pd7 Pd 0.44440 0.88881 0.19537 1.00000
  Pd8 Pd 0.87107 0.24703 0.48680 1.00000
  Pd9 Pd 0.37596 0.24703 0.48680 1.00000
  Pd10 Pd 0.94908 0.39986 0.15527 1.00000
  Pd11 Pd 0.45078 0.39986 0.15527 1.00000
  Pd12 Pd 0.06281 0.12563 0.79502 1.00000
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