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DyFe2H8Pd

Alexandria ALEX

Alex-ID: agm007407342 · Space group: Cm (#8)

Basic Information

Formula
DyFe2H8Pd
Alex-ID
agm007407342
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
101.19
ų
Cell a
4.8306
Å
Cell b
4.8306
Å
Cell c
4.9228
Å
α angle
82.43
°
β angle
82.43
°
γ angle
63.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyFe2H8Pd
Dy
1.00 · 8.3%
Fe
2.00 · 16.7%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1533
eV/atom
Formation energy
-0.1816
eV/atom
Corrected total energy
-54.8191
eV
Raw total energy
-54.8191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
2.4217
Total magnetisation
2.1995
μB

Additional Information

Prototype ID

ABC2D8_131_spg2

Decomposition

DyFeH5 H4Pd FeH HPd

Computed at

2024-03-16 02:54:50.237163

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: agm007407342).

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 agm007407342
data_agm007407342
_cell_length_a     4.83064
_cell_length_b     4.83064
_cell_length_c     4.92276
_cell_angle_alpha  82.42946
_cell_angle_beta   82.42946
_cell_angle_gamma  63.07462
_cell_volume       101.18934
_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
  Dy1 Dy 0.15117 0.15117 0.60933 1.00000
  Fe1 Fe 0.49166 0.49166 0.47202 1.00000
  Fe2 Fe 0.52717 0.52717 0.97896 1.00000
  H1 H 0.64416 0.64416 0.66445 1.00000
  H2 H 0.66100 0.66100 0.21306 1.00000
  H3 H 0.38235 0.38235 0.78049 1.00000
  H4 H 0.12073 0.70007 0.52266 1.00000
  H5 H 0.87943 0.27268 0.00510 1.00000
  H6 H 0.70007 0.12073 0.52266 1.00000
  H7 H 0.27268 0.87943 0.00510 1.00000
  H8 H 0.36760 0.36760 0.23575 1.00000
  Pd1 Pd 0.91980 0.91980 0.22191 1.00000
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