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ScH7Pt3

Alexandria ALEX

Alex-ID: agm006758162 · Space group: I-4m2 (#119)

Basic Information

Formula
ScH7Pt3
Alex-ID
agm006758162
Elements
3
Sites
11
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
102.66
ų
Cell a
3.5065
Å
Cell b
3.5065
Å
Cell c
8.7189
Å
α angle
78.25
°
β angle
101.75
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScH7Pt3
Sc
1.00 · 9.1%
H
7.00 · 63.6%
Pt
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0954
eV/atom
Formation energy
-0.2785
eV/atom
Corrected total energy
-50.3378
eV
Raw total energy
-50.3378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1669
eV
DOS at Fermi level
1.6545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_599_spg119

Decomposition

ScPt3 H2

Computed at

2025-05-27 06:17:04

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: agm006758162).

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 agm006758162
data_agm006758162
_cell_length_a     3.50654
_cell_length_b     3.50654
_cell_length_c     8.71893
_cell_angle_alpha  78.24575
_cell_angle_beta   101.75425
_cell_angle_gamma  89.95308
_cell_volume       102.65693
_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 0.49935 0.49935 0.00000 1.00000
  H1 H 0.36715 0.14016 0.71700 1.00000
  H2 H 0.99058 0.99058 0.00000 1.00000
  H3 H 0.14016 0.36715 0.28300 1.00000
  H4 H 0.25316 0.73789 0.51687 1.00000
  H5 H 0.90828 0.59860 0.79345 1.00000
  H6 H 0.73789 0.25316 0.48313 1.00000
  H7 H 0.59860 0.90828 0.20655 1.00000
  Pt1 Pt 0.09911 0.90857 0.20669 1.00000
  Pt2 Pt 0.90857 0.09911 0.79331 1.00000
  Pt3 Pt 0.24622 0.24622 0.50000 1.00000
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