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Sc2H5Pt2

Alexandria ALEX

Alex-ID: agm006407516 · Space group: Imma (#74)

Basic Information

Formula
Sc2H5Pt2
Alex-ID
agm006407516
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
175.79
ų
Cell a
8.2985
Å
Cell b
8.2985
Å
Cell c
8.2985
Å
α angle
146.80
°
β angle
145.66
°
γ angle
48.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2H5Pt2
Sc
4.00 · 22.2%
H
10.00 · 55.6%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1364
eV/atom
Formation energy
-0.5381
eV/atom
Corrected total energy
-91.7618
eV
Raw total energy
-91.7618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1008_spg46

Decomposition

ScH3Pt ScH3 ScPt3

Computed at

2024-02-28 04:26:35.514691

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: agm006407516).

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 agm006407516
data_agm006407516
_cell_length_a     8.29855
_cell_length_b     8.29855
_cell_length_c     8.29855
_cell_angle_alpha  146.79748
_cell_angle_beta   145.65747
_cell_angle_gamma  48.51530
_cell_volume       175.79427
_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 0.13994 0.64147 0.51753 1.00000
  Sc2 Sc 0.86006 0.37760 0.50154 1.00000
  Sc3 Sc 0.62394 0.14147 0.50154 1.00000
  Sc4 Sc 0.37606 0.87760 0.51753 1.00000
  H1 H 0.71412 0.72369 0.50963 1.00000
  H2 H 0.28588 0.79551 0.00957 1.00000
  H3 H 0.71406 0.22369 0.00957 1.00000
  H4 H 0.28594 0.29551 0.50963 1.00000
  H5 H 0.07973 0.14053 0.95823 1.00000
  H6 H 0.92027 0.87850 0.06080 1.00000
  H7 H 0.68230 0.64053 0.06080 1.00000
  H8 H 0.31770 0.37850 0.95823 1.00000
  H9 H 0.49988 0.50954 0.50942 1.00000
  H10 H 0.50012 0.00954 0.00966 1.00000
  Pt1 Pt 0.00000 0.00964 0.00964 1.00000
  Pt2 Pt 0.50000 0.50964 0.00964 1.00000
  Pt3 Pt 0.19565 0.25952 0.95518 1.00000
  Pt4 Pt 0.80435 0.75952 0.06387 1.00000
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