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Sm2H2Pt5

Alexandria ALEX

Alex-ID: agm006997498 · Space group: P-1 (#2)

Basic Information

Formula
Sm2H2Pt5
Alex-ID
agm006997498
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
155.72
ų
Cell a
5.1452
Å
Cell b
5.1319
Å
Cell c
6.9046
Å
α angle
104.35
°
β angle
83.55
°
γ angle
118.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2H2Pt5
Sm
2.00 · 22.2%
H
2.00 · 22.2%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2093
eV/atom
Formation energy
-0.5942
eV/atom
Corrected total energy
-51.7143
eV
Raw total energy
-51.7143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
3.7671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_744_spg2

Decomposition

Sm3H2Pt9 Sm15Pt32 Sm(HPt)3

Computed at

2024-03-05 09:28:28.799386

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: agm006997498).

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 agm006997498
data_agm006997498
_cell_length_a     5.14521
_cell_length_b     5.13186
_cell_length_c     6.90460
_cell_angle_alpha  104.35178
_cell_angle_beta   83.54647
_cell_angle_gamma  118.15421
_cell_volume       155.72274
_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 0.49757 0.88742 0.72821 1.00000
  Sm2 Sm 0.50243 0.11258 0.27179 1.00000
  H1 H 0.50085 0.58182 0.19936 1.00000
  H2 H 0.49915 0.41818 0.80064 1.00000
  Pt1 Pt 0.16665 0.46933 0.33942 1.00000
  Pt2 Pt 0.83335 0.53067 0.66058 1.00000
  Pt3 Pt 0.16483 0.21185 0.65992 1.00000
  Pt4 Pt 0.83517 0.78815 0.34008 1.00000
  Pt5 Pt 0.00000 0.00000 0.00000 1.00000
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