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Fe2CoH5Pd

Alexandria ALEX

Alex-ID: agm006971867 · Space group: Cmcm (#63)

Basic Information

Formula
Fe2CoH5Pd
Alex-ID
agm006971867
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
132.46
ų
Cell a
7.1778
Å
Cell b
7.1778
Å
Cell c
5.1490
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2CoH5Pd
Fe
4.00 · 22.2%
Co
2.00 · 11.1%
H
10.00 · 55.6%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1411
eV/atom
Formation energy
0.0531
eV/atom
Corrected total energy
-89.9255
eV
Raw total energy
-89.9255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0362
eV
DOS at Fermi level
8.4492
Total magnetisation
11.3835
μB

Additional Information

Prototype ID

ABC2D5_744_spg63

Decomposition

H4Pd FeCo3H4 FeH HPd

Computed at

2024-03-05 12:13:39.721939

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: agm006971867).

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 agm006971867
data_agm006971867
_cell_length_a     7.17784
_cell_length_b     7.17784
_cell_length_c     5.14904
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.04484
_cell_volume       132.46296
_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 0.09383 0.90617 0.49068 1.00000
  Fe2 Fe 0.90617 0.09383 0.50932 1.00000
  Fe3 Fe 0.90617 0.09383 0.99068 1.00000
  Fe4 Fe 0.09383 0.90617 0.00932 1.00000
  Co1 Co 0.50938 0.49062 0.75000 1.00000
  Co2 Co 0.49062 0.50938 0.25000 1.00000
  H1 H 0.58512 0.41488 0.02195 1.00000
  H2 H 0.21240 0.78760 0.53645 1.00000
  H3 H 0.58512 0.41488 0.47805 1.00000
  H4 H 0.78760 0.21240 0.46355 1.00000
  H5 H 0.99924 0.00076 0.25000 1.00000
  H6 H 0.41488 0.58512 0.52195 1.00000
  H7 H 0.78760 0.21240 0.03645 1.00000
  H8 H 0.41488 0.58512 0.97805 1.00000
  H9 H 0.21240 0.78760 0.96355 1.00000
  H10 H 0.00076 0.99924 0.75000 1.00000
  Pd1 Pd 0.28756 0.71244 0.25000 1.00000
  Pd2 Pd 0.71244 0.28756 0.75000 1.00000
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