Navigation

HEAS Data Platform · Materials Science Database

Fe(HPd2)3

Alexandria ALEX

Alex-ID: agm003578298 · Space group: P2_1/m (#11)

Basic Information

Formula
Fe(HPd2)3
Alex-ID
agm003578298
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
230.05
ų
Cell a
2.8326
Å
Cell b
10.8140
Å
Cell c
9.2151
Å
α angle
125.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(HPd2)3
Fe
2.00 · 10.0%
H
6.00 · 30.0%
Pd
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-0.0800
eV/atom
Corrected total energy
-100.2778
eV
Raw total energy
-100.2778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
9.3870
Total magnetisation
8.2251
μB

Additional Information

Prototype ID

AB3C6_525_spg11

Decomposition

Fe2Pd7 HPd FePd2

Computed at

2023-03-25 22:12:50.682740

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: agm003578298).

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 agm003578298
data_agm003578298
_cell_length_a     2.83256
_cell_length_b     10.81404
_cell_length_c     9.21508
_cell_angle_alpha  125.41357
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.04867
_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
  Fe1 Fe 0.75000 0.10702 0.70667 1.00000
  Fe2 Fe 0.25000 0.89298 0.29333 1.00000
  H1 H 0.75000 0.53269 0.86616 1.00000
  H2 H 0.25000 0.46731 0.13384 1.00000
  H3 H 0.75000 0.58403 0.53126 1.00000
  H4 H 0.25000 0.41597 0.46874 1.00000
  H5 H 0.75000 0.17363 0.10592 1.00000
  H6 H 0.25000 0.82637 0.89408 1.00000
  Pd1 Pd 0.75000 0.45382 0.61285 1.00000
  Pd2 Pd 0.25000 0.54618 0.38715 1.00000
  Pd3 Pd 0.75000 0.95172 0.09996 1.00000
  Pd4 Pd 0.25000 0.04828 0.90004 1.00000
  Pd5 Pd 0.75000 0.32600 0.05676 1.00000
  Pd6 Pd 0.25000 0.67400 0.94324 1.00000
  Pd7 Pd 0.75000 0.64086 0.18993 1.00000
  Pd8 Pd 0.25000 0.35914 0.81007 1.00000
  Pd9 Pd 0.75000 0.14592 0.46974 1.00000
  Pd10 Pd 0.25000 0.85408 0.53026 1.00000
  Pd11 Pd 0.75000 0.76946 0.73101 1.00000
  Pd12 Pd 0.25000 0.23054 0.26899 1.00000
Get direct link