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HoFePd6

Alexandria ALEX

Alex-ID: agm005772676 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
HoFePd6
Alex-ID
agm005772676
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
128.58
ų
Cell a
4.0152
Å
Cell b
4.0152
Å
Cell c
7.9753
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoFePd6
Ho
1.00 · 12.5%
Fe
1.00 · 12.5%
Pd
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.4729
eV/atom
Corrected total energy
-47.9810
eV
Raw total energy
-47.9810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
5.8192
Total magnetisation
4.1683
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

Fe2Pd7 FePd2 HoPd3

Computed at

2023-07-24 19:24:21.718811

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: agm005772676).

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 agm005772676
data_agm005772676
_cell_length_a     4.01520
_cell_length_b     4.01520
_cell_length_c     7.97534
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       128.57722
_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 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pd3 Pd 0.50000 0.00000 0.26615 1.00000
  Pd4 Pd 0.50000 0.00000 0.73385 1.00000
  Pd5 Pd 0.00000 0.50000 0.26615 1.00000
  Pd6 Pd 0.00000 0.50000 0.73385 1.00000
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