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SmH7(PdPt)2

Alexandria ALEX

Alex-ID: agm006706147 · Space group: Immm (#71)

Basic Information

Formula
SmH7(PdPt)2
Alex-ID
agm006706147
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
119.66
ų
Cell a
8.7911
Å
Cell b
8.7911
Å
Cell c
8.7911
Å
α angle
154.45
°
β angle
155.87
°
γ angle
35.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmH7(PdPt)2
Sm
1.00 · 8.3%
H
7.00 · 58.3%
Pd
2.00 · 16.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0743
eV/atom
Formation energy
-0.3109
eV/atom
Corrected total energy
-53.6936
eV
Raw total energy
-53.6936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0336
eV
DOS at Fermi level
3.7533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

Sm(H3Pt)4 SmH4Pd3 Sm(HPt)3 HPd

Computed at

2024-02-24 20:08:32

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: agm006706147).

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 agm006706147
data_agm006706147
_cell_length_a     8.79112
_cell_length_b     8.79112
_cell_length_c     8.79112
_cell_angle_alpha  154.44729
_cell_angle_beta   155.86991
_cell_angle_gamma  35.43157
_cell_volume       119.66402
_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 0.50000 0.00000 0.50000 1.00000
  H1 H 0.10991 0.10991 0.00000 1.00000
  H2 H 0.74767 0.24767 0.50000 1.00000
  H3 H 0.39755 0.39755 0.00000 1.00000
  H4 H 0.89009 0.89009 0.00000 1.00000
  H5 H 0.25233 0.75233 0.50000 1.00000
  H6 H 0.60245 0.60245 0.00000 1.00000
  H7 H 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.22689 0.22689 0.00000 1.00000
  Pd2 Pd 0.77311 0.77311 0.00000 1.00000
  Pt1 Pt 0.10390 0.60390 0.50000 1.00000
  Pt2 Pt 0.89610 0.39610 0.50000 1.00000
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