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SmH7Pt5

Alexandria ALEX

Alex-ID: agm007348032 · Space group: P1 (#1)

Basic Information

Formula
SmH7Pt5
Alex-ID
agm007348032
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
138.53
ų
Cell a
5.4227
Å
Cell b
5.6409
Å
Cell c
6.0073
Å
α angle
119.71
°
β angle
75.31
°
γ angle
119.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmH7Pt5
Sm
1.00 · 7.7%
H
7.00 · 53.8%
Pt
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0962
eV/atom
Formation energy
-0.2623
eV/atom
Corrected total energy
-61.2512
eV
Raw total energy
-61.2512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1109
eV
DOS at Fermi level
2.6133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_71_spg8

Decomposition

Sm(H3Pt)4 H3Pt SmPt5

Computed at

2024-03-16 01:44:08.117247

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: agm007348032).

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 agm007348032
data_agm007348032
_cell_length_a     5.42272
_cell_length_b     5.64094
_cell_length_c     6.00725
_cell_angle_alpha  119.71444
_cell_angle_beta   75.31164
_cell_angle_gamma  119.76978
_cell_volume       138.52567
_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 0.00735 0.92640 0.72120 1.00000
  H1 H 0.00393 0.54705 0.79288 1.00000
  H2 H 0.83461 0.68906 0.25126 1.00000
  H3 H 0.71141 0.21075 0.95365 1.00000
  H4 H 0.33314 0.64811 0.01862 1.00000
  H5 H 0.08607 0.34793 0.18938 1.00000
  H6 H 0.60005 0.39305 0.51207 1.00000
  H7 H 0.43000 0.81595 0.53871 1.00000
  Pt1 Pt 0.34468 0.55619 0.69007 1.00000
  Pt2 Pt 0.54064 0.07093 0.18338 1.00000
  Pt3 Pt 0.65781 0.22913 0.69223 1.00000
  Pt4 Pt 0.44804 0.52807 0.18738 1.00000
  Pt5 Pt 0.00228 0.03736 0.26917 1.00000
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