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ErFe(H4Pd)2

Alexandria ALEX

Alex-ID: agm007459701 · Space group: P-1 (#2)

Basic Information

Formula
ErFe(H4Pd)2
Alex-ID
agm007459701
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
99.97
ų
Cell a
4.2206
Å
Cell b
4.5195
Å
Cell c
5.8589
Å
α angle
94.57
°
β angle
88.17
°
γ angle
116.19
°

Composition

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

Energy & Stability

Energy above hull
0.1526
eV/atom
Formation energy
-0.1977
eV/atom
Corrected total energy
-51.7011
eV
Raw total energy
-51.7011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
3.3272
Total magnetisation
1.5608
μB

Additional Information

Prototype ID

ABC2D8_304_spg12

Decomposition

H4Pd ErFeH5 HPd

Computed at

2024-03-26 08:57:40.005472

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: agm007459701).

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 agm007459701
data_agm007459701
_cell_length_a     4.22061
_cell_length_b     4.51955
_cell_length_c     5.85895
_cell_angle_alpha  94.56914
_cell_angle_beta   88.17011
_cell_angle_gamma  116.18856
_cell_volume       99.96886
_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
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.63936 0.30564 0.53615 1.00000
  H2 H 0.08205 0.76392 0.80351 1.00000
  H3 H 0.36064 0.69436 0.46385 1.00000
  H4 H 0.91795 0.23608 0.19649 1.00000
  H5 H 0.31851 0.02848 0.16786 1.00000
  H6 H 0.68149 0.97152 0.83214 1.00000
  H7 H 0.77220 0.65879 0.13436 1.00000
  H8 H 0.22780 0.34121 0.86564 1.00000
  Pd1 Pd 0.32152 0.62202 0.17868 1.00000
  Pd2 Pd 0.67848 0.37798 0.82132 1.00000
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