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SmFe(H4Pd)2

Alexandria ALEX

Alex-ID: agm007306708 · Space group: P-1 (#2)

Basic Information

Formula
SmFe(H4Pd)2
Alex-ID
agm007306708
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
103.41
ų
Cell a
4.4542
Å
Cell b
4.3306
Å
Cell c
6.0806
Å
α angle
88.52
°
β angle
87.11
°
γ angle
61.98
°

Composition

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

Energy & Stability

Energy above hull
0.1370
eV/atom
Formation energy
-0.2057
eV/atom
Corrected total energy
-51.9581
eV
Raw total energy
-51.9581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
4.0046
Total magnetisation
1.6071
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

H4Pd SmFeH5 HPd

Computed at

2025-05-28 04:44:13

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: agm007306708).

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 agm007306708
data_agm007306708
_cell_length_a     4.45420
_cell_length_b     4.33058
_cell_length_c     6.08059
_cell_angle_alpha  88.52438
_cell_angle_beta   87.11204
_cell_angle_gamma  61.98210
_cell_volume       103.41212
_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
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.23972 0.08135 0.82033 1.00000
  H2 H 0.66483 0.23202 0.85392 1.00000
  H3 H 0.05139 0.68067 0.83729 1.00000
  H4 H 0.76028 0.91865 0.17967 1.00000
  H5 H 0.33517 0.76798 0.14608 1.00000
  H6 H 0.94861 0.31933 0.16271 1.00000
  H7 H 0.33054 0.34260 0.44767 1.00000
  H8 H 0.66946 0.65740 0.55233 1.00000
  Pd1 Pd 0.35907 0.32946 0.16689 1.00000
  Pd2 Pd 0.64093 0.67054 0.83311 1.00000
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