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ScH4PdPt2

Alexandria ALEX

Alex-ID: agm007486732 · Space group: I-4 (#82)

Basic Information

Formula
ScH4PdPt2
Alex-ID
agm007486732
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
81.79
ų
Cell a
4.4643
Å
Cell b
4.4641
Å
Cell c
5.1765
Å
α angle
115.53
°
β angle
115.52
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScH4PdPt2
Sc
1.00 · 12.5%
H
4.00 · 50.0%
Pd
1.00 · 12.5%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0997
eV/atom
Formation energy
-0.4054
eV/atom
Corrected total energy
-39.9026
eV
Raw total energy
-39.9026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_34_spg82

Decomposition

ScH3 Sc(HPd)4 H4Pd ScPt3

Computed at

2024-03-21 05:47:21

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: agm007486732).

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 agm007486732
data_agm007486732
_cell_length_a     4.46430
_cell_length_b     4.46414
_cell_length_c     5.17652
_cell_angle_alpha  115.53126
_cell_angle_beta   115.52437
_cell_angle_gamma  90.00957
_cell_volume       81.78679
_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 0.01427 0.51415 0.02828 1.00000
  H1 H 0.86874 0.37610 0.31559 1.00000
  H2 H 0.58916 0.65945 0.74124 1.00000
  H3 H 0.15172 0.08119 0.74039 1.00000
  H4 H 0.44697 0.93957 0.31589 1.00000
  Pd1 Pd 0.26418 0.26437 0.52817 1.00000
  Pt1 Pt 0.51391 0.01418 0.02814 1.00000
  Pt2 Pt 0.76401 0.76395 0.52818 1.00000
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