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ScH8PdAu2

Alexandria ALEX

Alex-ID: agm007182053 · Space group: R-3 (#148)

Basic Information

Formula
ScH8PdAu2
Alex-ID
agm007182053
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
110.02
ų
Cell a
6.9281
Å
Cell b
6.9281
Å
Cell c
6.9281
Å
α angle
37.41
°
β angle
37.41
°
γ angle
37.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScH8PdAu2
Sc
1.00 · 8.3%
H
8.00 · 66.7%
Pd
1.00 · 8.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3055
eV/atom
Formation energy
0.0412
eV/atom
Corrected total energy
-43.5025
eV
Raw total energy
-43.5025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_186_spg1

Decomposition

Sc(HPd)4 H6Au ScH3 ScAu4

Computed at

2024-10-14 17:18:33.637242

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: agm007182053).

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 agm007182053
data_agm007182053
_cell_length_a     6.92809
_cell_length_b     6.92809
_cell_length_c     6.92809
_cell_angle_alpha  37.40519
_cell_angle_beta   37.40519
_cell_angle_gamma  37.40519
_cell_volume       110.02488
_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
  H1 H 0.16078 0.16078 0.16078 1.00000
  H2 H 0.87874 0.28127 0.67064 1.00000
  H3 H 0.83922 0.83922 0.83922 1.00000
  H4 H 0.28127 0.67064 0.87874 1.00000
  H5 H 0.71873 0.32936 0.12126 1.00000
  H6 H 0.67064 0.87874 0.28127 1.00000
  H7 H 0.32936 0.12126 0.71873 1.00000
  H8 H 0.12126 0.71873 0.32936 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.24762 0.24762 0.24762 1.00000
  Au2 Au 0.75238 0.75238 0.75238 1.00000
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