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Sc2HPt6

Alexandria ALEX

Alex-ID: agm006516629 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc2HPt6
Alex-ID
agm006516629
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
131.28
ų
Cell a
5.7382
Å
Cell b
5.7382
Å
Cell c
5.7382
Å
α angle
121.11
°
β angle
121.11
°
γ angle
88.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2HPt6
Sc
2.00 · 22.2%
H
1.00 · 11.1%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.8904
eV/atom
Corrected total energy
-60.4447
eV
Raw total energy
-60.4447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_929_spg121

Decomposition

ScPt3 H2

Computed at

2024-04-22 11:27:30.258382

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: agm006516629).

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 agm006516629
data_agm006516629
_cell_length_a     5.73821
_cell_length_b     5.73821
_cell_length_c     5.73821
_cell_angle_alpha  121.10897
_cell_angle_beta   121.10897
_cell_angle_gamma  88.08970
_cell_volume       131.28393
_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 0.73795 0.73795 0.00000 1.00000
  Sc2 Sc 0.26205 0.26205 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.25017 0.25017 0.50034 1.00000
  Pt2 Pt 0.74983 0.25017 0.00000 1.00000
  Pt3 Pt 0.74983 0.74983 0.49966 1.00000
  Pt4 Pt 0.25017 0.74983 0.00000 1.00000
  Pt5 Pt 0.25000 0.75000 0.50000 1.00000
  Pt6 Pt 0.75000 0.25000 0.50000 1.00000
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