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Sm(H2Pt)2

Alexandria ALEX

Alex-ID: agm006552172 · Space group: I-42d (#122)

Basic Information

Formula
Sm(H2Pt)2
Alex-ID
agm006552172
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
155.65
ų
Cell a
6.0443
Å
Cell b
6.0443
Å
Cell c
6.0443
Å
α angle
120.21
°
β angle
120.21
°
γ angle
89.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(H2Pt)2
Sm
2.00 · 14.3%
H
8.00 · 57.1%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1785
eV/atom
Formation energy
-0.3726
eV/atom
Corrected total energy
-64.9333
eV
Raw total energy
-64.9333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2482_spg43

Decomposition

SmH5Pt Sm(HPt)3

Computed at

2024-02-27 20:26:53.603262

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: agm006552172).

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 agm006552172
data_agm006552172
_cell_length_a     6.04435
_cell_length_b     6.04435
_cell_length_c     6.04435
_cell_angle_alpha  120.21104
_cell_angle_beta   120.21104
_cell_angle_gamma  89.63486
_cell_volume       155.64517
_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 0.75000 0.25000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  H1 H 0.37371 0.43537 0.33207 1.00000
  H2 H 0.64670 0.81463 0.43833 1.00000
  H3 H 0.10330 0.04163 0.66793 1.00000
  H4 H 0.95837 0.62629 0.06167 1.00000
  H5 H 0.56463 0.89670 0.93833 1.00000
  H6 H 0.37629 0.20837 0.56167 1.00000
  H7 H 0.79163 0.35330 0.16793 1.00000
  H8 H 0.18537 0.62371 0.83207 1.00000
  Pt1 Pt 0.47567 0.12500 0.85067 1.00000
  Pt2 Pt 0.27433 0.62500 0.14933 1.00000
  Pt3 Pt 0.37500 0.52433 0.64933 1.00000
  Pt4 Pt 0.87500 0.72567 0.35067 1.00000
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