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BeCu2H8Pd

Alexandria ALEX

Alex-ID: agm007205035 · Space group: P1 (#1)

Basic Information

Formula
BeCu2H8Pd
Alex-ID
agm007205035
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
97.73
ų
Cell a
4.7567
Å
Cell b
4.7929
Å
Cell c
5.0752
Å
α angle
87.53
°
β angle
122.27
°
γ angle
90.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeCu2H8Pd
Be
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1933
eV/atom
Formation energy
0.0747
eV/atom
Corrected total energy
-42.2599
eV
Raw total energy
-42.2599
eV

Electronic Structure

Indirect band gap
0.6689
eV
Direct band gap
0.8971
eV
DOS at Fermi level
-0.0305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_351_spg12

Decomposition

CuH4 BePd

Computed at

2025-05-27 06:57:42

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: agm007205035).

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 agm007205035
data_agm007205035
_cell_length_a     4.75667
_cell_length_b     4.79294
_cell_length_c     5.07518
_cell_angle_alpha  87.53278
_cell_angle_beta   122.27047
_cell_angle_gamma  90.44996
_cell_volume       97.72744
_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 0.99463 0.83202 0.93197 1.00000
  Cu1 Cu 0.41254 0.03050 0.72223 1.00000
  Cu2 Cu 0.52039 0.03871 0.29099 1.00000
  H1 H 0.31166 0.36195 0.67485 1.00000
  H2 H 0.30585 0.37161 0.14285 1.00000
  H3 H 0.70905 0.71652 0.33513 1.00000
  H4 H 0.76419 0.05660 0.69548 1.00000
  H5 H 0.16564 0.95873 0.25403 1.00000
  H6 H 0.77464 0.26906 0.25076 1.00000
  H7 H 0.19280 0.76321 0.75565 1.00000
  H8 H 0.82818 0.57189 0.93124 1.00000
  Pd1 Pd 0.52043 0.52919 0.01483 1.00000
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