Navigation

HEAS Data Platform · Materials Science Database

Ho2Be2AlPd5

Alexandria ALEX

Alex-ID: agm005143540 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ho2Be2AlPd5
Alex-ID
agm005143540
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
315.47
ų
Cell a
3.4108
Å
Cell b
9.6172
Å
Cell c
9.6172
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Be2AlPd5
Ho
4.00 · 20.0%
Be
4.00 · 20.0%
Al
2.00 · 10.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.8039
eV/atom
Corrected total energy
-108.7164
eV
Raw total energy
-108.7164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
9.0096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Ho2BePd6 Be5Pd HoAlPd2 HoPd

Computed at

2022-07-14 14:50:16.929636

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: agm005143540).

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 agm005143540
data_agm005143540
_cell_length_a     3.41081
_cell_length_b     9.61718
_cell_length_c     9.61718
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.46616
_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
  Ho1 Ho 0.00000 0.67705 0.17705 1.00000
  Ho2 Ho 0.00000 0.32295 0.82295 1.00000
  Ho3 Ho 0.00000 0.17705 0.32295 1.00000
  Ho4 Ho 0.00000 0.82295 0.67705 1.00000
  Be1 Be 0.00000 0.11957 0.61957 1.00000
  Be2 Be 0.00000 0.88043 0.38043 1.00000
  Be3 Be 0.00000 0.61957 0.88043 1.00000
  Be4 Be 0.00000 0.38043 0.11957 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.21216 0.06686 1.00000
  Pd2 Pd 0.50000 0.78784 0.93314 1.00000
  Pd3 Pd 0.50000 0.06686 0.78784 1.00000
  Pd4 Pd 0.50000 0.71216 0.43314 1.00000
  Pd5 Pd 0.50000 0.93314 0.21216 1.00000
  Pd6 Pd 0.50000 0.28784 0.56686 1.00000
  Pd7 Pd 0.50000 0.56686 0.71216 1.00000
  Pd8 Pd 0.50000 0.43314 0.28784 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
Get direct link