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ScSn(H4Pt)2

Alexandria ALEX

Alex-ID: agm007448248 · Space group: P-1 (#2)

Basic Information

Formula
ScSn(H4Pt)2
Alex-ID
agm007448248
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
121.71
ų
Cell a
4.5720
Å
Cell b
4.8933
Å
Cell c
6.7385
Å
α angle
83.35
°
β angle
111.26
°
γ angle
119.66
°

Composition

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

Energy & Stability

Energy above hull
0.1885
eV/atom
Formation energy
-0.1579
eV/atom
Corrected total energy
-50.3226
eV
Raw total energy
-50.3226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1157_spg2

Decomposition

ScH3Pt H2 SnPt

Computed at

2024-02-08 01:04:22

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: agm007448248).

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 agm007448248
data_agm007448248
_cell_length_a     4.57201
_cell_length_b     4.89329
_cell_length_c     6.73850
_cell_angle_alpha  83.35051
_cell_angle_beta   111.25961
_cell_angle_gamma  119.65980
_cell_volume       121.71007
_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 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.77449 0.21175 0.49130 1.00000
  H2 H 0.68527 0.81188 0.28385 1.00000
  H3 H 0.22551 0.78825 0.50870 1.00000
  H4 H 0.31473 0.18812 0.71615 1.00000
  H5 H 0.91741 0.60742 0.78368 1.00000
  H6 H 0.08259 0.39258 0.21632 1.00000
  H7 H 0.36414 0.52326 0.79892 1.00000
  H8 H 0.63586 0.47674 0.20108 1.00000
  Pt1 Pt 0.33297 0.84918 0.76372 1.00000
  Pt2 Pt 0.66703 0.15082 0.23628 1.00000
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