Ho2Pd

Alexandria ALEX

Alex-ID: agm010180211 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula

Ho2Pd

Alex-ID

agm010180211

Elements

Sites

Space group

Fd-3m (#227)

Crystal system

cubic

Volume

589.51

Å³

Cell a

9.4117

Cell b

9.4117

Cell c

9.4117

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ho2Pd

16.00 · 66.7%

8.00 · 33.3%

Energy & Stability

Energy above hull

0.0119

eV/atom

Formation energy

-0.6247

eV/atom

Corrected total energy

-129.7913

Raw total energy

-129.7913

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

24.3653

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2_6646_spg141

Decomposition

Ho2Pd

Computed at

2024-05-10 11:22:09.646057

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: agm010180211).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010180211
data_agm010180211
_cell_length_a     9.41173
_cell_length_b     9.41173
_cell_length_c     9.41173
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       589.51265
_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 0.62500 0.12500 0.62500 1.00000
  Ho2 Ho 0.62500 0.62500 0.12500 1.00000
  Ho3 Ho 0.62500 0.62500 0.62500 1.00000
  Ho4 Ho 0.12500 0.62500 0.62500 1.00000
  Ho5 Ho 0.43565 0.06435 0.06435 1.00000
  Ho6 Ho 0.43565 0.06435 0.43565 1.00000
  Ho7 Ho 0.43565 0.43565 0.06435 1.00000
  Ho8 Ho 0.06435 0.06435 0.43565 1.00000
  Ho9 Ho 0.06435 0.43565 0.06435 1.00000
  Ho10 Ho 0.06435 0.43565 0.43565 1.00000
  Ho11 Ho 0.81435 0.18565 0.18565 1.00000
  Ho12 Ho 0.81435 0.18565 0.81435 1.00000
  Ho13 Ho 0.81435 0.81435 0.18565 1.00000
  Ho14 Ho 0.18565 0.18565 0.81435 1.00000
  Ho15 Ho 0.18565 0.81435 0.18565 1.00000
  Ho16 Ho 0.18565 0.81435 0.81435 1.00000
  Pd1 Pd 0.46120 0.84627 0.84627 1.00000
  Pd2 Pd 0.84627 0.84627 0.84627 1.00000
  Pd3 Pd 0.84627 0.84627 0.46120 1.00000
  Pd4 Pd 0.84627 0.46120 0.84627 1.00000
  Pd5 Pd 0.78880 0.40373 0.40373 1.00000
  Pd6 Pd 0.40373 0.40373 0.40373 1.00000
  Pd7 Pd 0.40373 0.40373 0.78880 1.00000
  Pd8 Pd 0.40373 0.78880 0.40373 1.00000

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