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Sc(H3Pt2)2

Alexandria ALEX

Alex-ID: agm007338595 · Space group: Cm (#8)

Basic Information

Formula
Sc(H3Pt2)2
Alex-ID
agm007338595
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
110.26
ų
Cell a
5.1617
Å
Cell b
5.1617
Å
Cell c
5.1149
Å
α angle
79.95
°
β angle
79.95
°
γ angle
120.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(H3Pt2)2
Sc
1.00 · 9.1%
H
6.00 · 54.5%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1052
eV/atom
Formation energy
-0.3015
eV/atom
Corrected total energy
-53.4390
eV
Raw total energy
-53.4390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9972
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_237_spg8

Decomposition

H10Pt H3Pt ScPt3

Computed at

2024-03-05 19:19:34.789952

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: agm007338595).

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 agm007338595
data_agm007338595
_cell_length_a     5.16169
_cell_length_b     5.16169
_cell_length_c     5.11493
_cell_angle_alpha  79.95167
_cell_angle_beta   79.95167
_cell_angle_gamma  120.25504
_cell_volume       110.25598
_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
  Sc1 Sc 0.91706 0.91706 0.09246 1.00000
  H1 H 0.36680 0.36680 0.92467 1.00000
  H2 H 0.51743 0.78959 0.68499 1.00000
  H3 H 0.12318 0.12318 0.65078 1.00000
  H4 H 0.25541 0.57902 0.40698 1.00000
  H5 H 0.78959 0.51743 0.68499 1.00000
  H6 H 0.57902 0.25541 0.40698 1.00000
  Pt1 Pt 0.29760 0.63725 0.04236 1.00000
  Pt2 Pt 0.84509 0.17164 0.53195 1.00000
  Pt3 Pt 0.63725 0.29760 0.04236 1.00000
  Pt4 Pt 0.17164 0.84509 0.53195 1.00000
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