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SmSc(H4Pt)2

Alexandria ALEX

Alex-ID: agm078907776 · Space group: C2/m (#12)

Basic Information

Formula
SmSc(H4Pt)2
Alex-ID
agm078907776
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.65
ų
Cell a
3.7694
Å
Cell b
4.5561
Å
Cell c
7.7184
Å
α angle
91.22
°
β angle
90.00
°
γ angle
114.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmSc(H4Pt)2
Sm
1.00 · 8.3%
Sc
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0621
eV/atom
Formation energy
-0.4822
eV/atom
Corrected total energy
-54.9352
eV
Raw total energy
-54.9352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0407
eV
DOS at Fermi level
0.6123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2572_spg38

Decomposition

ScH3Pt SmH5Pt

Computed at

2025-05-29 09:07:26

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: agm078907776).

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 agm078907776
data_agm078907776
_cell_length_a     3.76945
_cell_length_b     4.55605
_cell_length_c     7.71841
_cell_angle_alpha  91.22240
_cell_angle_beta   89.99635
_cell_angle_gamma  114.43117
_cell_volume       120.65223
_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 0.91670 0.00007 0.50007 1.00000
  Sc1 Sc 0.91664 0.99995 0.00004 1.00000
  H1 H 0.05106 0.26935 0.77420 1.00000
  H2 H 0.78230 0.73071 0.22601 1.00000
  H3 H 0.44788 0.06209 0.81601 1.00000
  H4 H 0.08696 0.34063 0.22199 1.00000
  H5 H 0.74640 0.65943 0.77803 1.00000
  H6 H 0.38552 0.93804 0.18367 1.00000
  H7 H 0.24740 0.66153 0.54060 1.00000
  H8 H 0.58577 0.33814 0.45940 1.00000
  Pt1 Pt 0.25393 0.67444 0.77571 1.00000
  Pt2 Pt 0.57943 0.32561 0.22428 1.00000
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