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HoFe(H4Pd)2

Alexandria ALEX

Alex-ID: agm007306807 · Space group: P-1 (#2)

Basic Information

Formula
HoFe(H4Pd)2
Alex-ID
agm007306807
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
100.41
ų
Cell a
4.2328
Å
Cell b
4.5122
Å
Cell c
5.8858
Å
α angle
94.43
°
β angle
88.25
°
γ angle
116.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoFe(H4Pd)2
Ho
1.00 · 8.3%
Fe
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1506
eV/atom
Formation energy
-0.2000
eV/atom
Corrected total energy
-51.7449
eV
Raw total energy
-51.7449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
3.4254
Total magnetisation
1.5781
μB

Additional Information

Prototype ID

ABC2D8_249_spg5

Decomposition

H4Pd HoFeH5 HPd

Computed at

2025-04-28 18:21:18

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: agm007306807).

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 agm007306807
data_agm007306807
_cell_length_a     4.23284
_cell_length_b     4.51219
_cell_length_c     5.88583
_cell_angle_alpha  94.42514
_cell_angle_beta   88.24672
_cell_angle_gamma  116.37556
_cell_volume       100.41232
_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 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.08211 0.76335 0.80577 1.00000
  H2 H 0.22846 0.34034 0.86440 1.00000
  H3 H 0.68148 0.96911 0.83242 1.00000
  H4 H 0.91789 0.23665 0.19423 1.00000
  H5 H 0.77154 0.65966 0.13560 1.00000
  H6 H 0.31852 0.03089 0.16758 1.00000
  H7 H 0.35758 0.68968 0.46189 1.00000
  H8 H 0.64242 0.31032 0.53811 1.00000
  Pd1 Pd 0.32227 0.62407 0.17716 1.00000
  Pd2 Pd 0.67773 0.37593 0.82284 1.00000
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