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Be2H5Pd2

Alexandria ALEX

Alex-ID: agm007117288 · Space group: P-1 (#2)

Basic Information

Formula
Be2H5Pd2
Alex-ID
agm007117288
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
74.86
ų
Cell a
4.6214
Å
Cell b
4.0113
Å
Cell c
5.9659
Å
α angle
121.58
°
β angle
58.18
°
γ angle
122.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2H5Pd2
Be
2.00 · 22.2%
Pd
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2192
eV/atom
Formation energy
-0.0439
eV/atom
Corrected total energy
-34.4321
eV
Raw total energy
-34.4321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_226_spg12

Decomposition

H2 BePd

Computed at

2024-01-03 09:20:23.962135

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: agm007117288).

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 agm007117288
data_agm007117288
_cell_length_a     4.62140
_cell_length_b     4.01134
_cell_length_c     5.96588
_cell_angle_alpha  121.57762
_cell_angle_beta   58.18347
_cell_angle_gamma  122.19258
_cell_volume       74.86001
_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 0.12686 0.25323 0.84004 1.00000
  Be2 Be 0.87314 0.74677 0.15997 1.00000
  Pd1 Pd 0.60653 0.93172 0.64704 1.00000
  Pd2 Pd 0.39346 0.06829 0.35296 1.00000
  H1 H 0.20991 0.67323 0.08359 1.00000
  H2 H 0.79008 0.32677 0.91642 1.00000
  H3 H 0.58730 0.40028 0.61992 1.00000
  H4 H 0.41270 0.59972 0.38008 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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