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Be2H5Pd2

Alexandria ALEX

Alex-ID: agm006431092 · Space group: Ima2 (#46)

Basic Information

Formula
Be2H5Pd2
Alex-ID
agm006431092
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
143.12
ų
Cell a
6.5272
Å
Cell b
6.5272
Å
Cell c
6.5272
Å
α angle
134.40
°
β angle
132.88
°
γ angle
67.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2H5Pd2
Be
4.00 · 22.2%
H
10.00 · 55.6%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3076
eV/atom
Formation energy
0.0444
eV/atom
Corrected total energy
-67.2740
eV
Raw total energy
-67.2740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_198_spg46

Decomposition

H2 BePd

Computed at

2024-08-14 02:22:53.363031

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: agm006431092).

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 agm006431092
data_agm006431092
_cell_length_a     6.52722
_cell_length_b     6.52722
_cell_length_c     6.52722
_cell_angle_alpha  134.40346
_cell_angle_beta   132.88075
_cell_angle_gamma  67.65509
_cell_volume       143.11759
_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 0.00933 0.50000 0.50933 1.00000
  Be2 Be 0.50933 0.00000 0.50933 1.00000
  Be3 Be 0.27475 0.57730 0.35205 1.00000
  Be4 Be 0.77475 0.42270 0.69746 1.00000
  H1 H 0.57165 0.66977 0.32823 1.00000
  H2 H 0.65847 0.33023 0.90188 1.00000
  H3 H 0.07165 0.74342 0.90188 1.00000
  H4 H 0.15847 0.25658 0.32823 1.00000
  H5 H 0.13035 0.70373 0.54419 1.00000
  H6 H 0.84045 0.29627 0.42662 1.00000
  H7 H 0.63035 0.08617 0.42662 1.00000
  H8 H 0.34045 0.91383 0.54419 1.00000
  H9 H 0.57335 0.62774 0.70109 1.00000
  H10 H 0.07335 0.37226 0.94562 1.00000
  Pd1 Pd 0.75892 0.73599 0.25471 1.00000
  Pd2 Pd 0.51872 0.26401 0.02293 1.00000
  Pd3 Pd 0.25892 0.00421 0.02293 1.00000
  Pd4 Pd 0.01872 0.99579 0.25471 1.00000
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