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Be(HPd2)2

Alexandria ALEX

Alex-ID: agm003449902 · Space group: Fdd2 (#43)

Basic Information

Formula
Be(HPd2)2
Alex-ID
agm003449902
Elements
3
Sites
14
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
154.09
ų
Cell a
5.7345
Å
Cell b
5.7344
Å
Cell c
6.0098
Å
α angle
106.50
°
β angle
106.46
°
γ angle
114.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(HPd2)2
Be
2.00 · 14.3%
H
4.00 · 28.6%
Pd
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0995
eV/atom
Formation energy
-0.2107
eV/atom
Corrected total energy
-64.9034
eV
Raw total energy
-64.9034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0431
eV
DOS at Fermi level
4.0454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1259_spg43

Decomposition

BeHPd3 HPd

Computed at

2022-02-17 16:32:05.570139

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: agm003449902).

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 agm003449902
data_agm003449902
_cell_length_a     5.73445
_cell_length_b     5.73438
_cell_length_c     6.00975
_cell_angle_alpha  106.49705
_cell_angle_beta   106.45687
_cell_angle_gamma  114.01575
_cell_volume       154.09274
_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 0.25493 0.75428 0.50006 1.00000
  Be2 Be 0.00420 0.00483 0.00000 1.00000
  H1 H 0.61360 0.37223 0.73988 1.00000
  H2 H 0.63109 0.87314 0.25933 1.00000
  H3 H 0.62228 0.36420 0.24068 1.00000
  H4 H 0.12320 0.38038 0.75833 1.00000
  Pd1 Pd 0.87300 0.21640 0.26539 1.00000
  Pd2 Pd 0.27896 0.53880 0.14246 1.00000
  Pd3 Pd 0.95181 0.60829 0.73601 1.00000
  Pd4 Pd 0.78873 0.02918 0.64270 1.00000
  Pd5 Pd 0.38666 0.14645 0.35671 1.00000
  Pd6 Pd 0.39662 0.13685 0.85689 1.00000
  Pd7 Pd 0.46657 0.62322 0.76550 1.00000
  Pd8 Pd 0.85835 0.70176 0.23606 1.00000
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