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Sm2SiHPt6

Alexandria ALEX

Alex-ID: agm004925331 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm2SiHPt6
Alex-ID
agm004925331
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
168.79
ų
Cell a
6.8294
Å
Cell b
5.7124
Å
Cell c
5.7102
Å
α angle
59.99
°
β angle
65.22
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2SiHPt6
Sm
2.00 · 20.0%
Si
1.00 · 10.0%
H
1.00 · 10.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-0.8758
eV/atom
Corrected total energy
-63.3961
eV
Raw total energy
-63.3961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_455_spg166

Decomposition

Sm4SiPt12 Sm(HPt)3 SmSiPt3

Computed at

2023-01-11 18:09:34.082232

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: agm004925331).

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 agm004925331
data_agm004925331
_cell_length_a     6.82938
_cell_length_b     5.71239
_cell_length_c     5.71020
_cell_angle_alpha  59.99253
_cell_angle_beta   65.21596
_cell_angle_gamma  90.00659
_cell_volume       168.79055
_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 0.34609 0.78216 0.43564 1.00000
  Sm2 Sm 0.65391 0.21784 0.56436 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.19698 0.72865 0.03701 1.00000
  Pt2 Pt 0.80297 0.76573 0.96303 1.00000
  Pt3 Pt 0.19683 0.23407 0.53179 1.00000
  Pt4 Pt 0.80302 0.27135 0.96299 1.00000
  Pt5 Pt 0.19703 0.23427 0.03697 1.00000
  Pt6 Pt 0.80317 0.76593 0.46821 1.00000
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