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Sc(H4Pt)2

Alexandria ALEX

Alex-ID: agm007304674 · Space group: Cm (#8)

Basic Information

Formula
Sc(H4Pt)2
Alex-ID
agm007304674
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
101.75
ų
Cell a
5.0140
Å
Cell b
5.0140
Å
Cell c
4.5934
Å
α angle
70.29
°
β angle
109.71
°
γ angle
91.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(H4Pt)2
Sc
1.00 · 9.1%
H
8.00 · 72.7%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1022
eV/atom
Formation energy
-0.2228
eV/atom
Corrected total energy
-46.8760
eV
Raw total energy
-46.8760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_389_spg12

Decomposition

ScH3Pt ScPt3 H2

Computed at

2025-05-27 08:40:23

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: agm007304674).

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 agm007304674
data_agm007304674
_cell_length_a     5.01405
_cell_length_b     5.01405
_cell_length_c     4.59342
_cell_angle_alpha  70.29433
_cell_angle_beta   109.70567
_cell_angle_gamma  91.02336
_cell_volume       101.75182
_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 0.94199 0.05801 0.91973 1.00000
  H1 H 0.85189 0.91706 0.34772 1.00000
  H2 H 0.08294 0.14811 0.34772 1.00000
  H3 H 0.60980 0.39020 0.87678 1.00000
  H4 H 0.03688 0.66036 0.90887 1.00000
  H5 H 0.33964 0.96312 0.90887 1.00000
  H6 H 0.45638 0.54362 0.31668 1.00000
  H7 H 0.55272 0.95145 0.58674 1.00000
  H8 H 0.04855 0.44728 0.58674 1.00000
  Pt1 Pt 0.35440 0.24575 0.60198 1.00000
  Pt2 Pt 0.75425 0.64560 0.60198 1.00000
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