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ScH8Pd3

Alexandria ALEX

Alex-ID: agm007406875 · Space group: P-1 (#2)

Basic Information

Formula
ScH8Pd3
Alex-ID
agm007406875
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
103.82
ų
Cell a
4.8327
Å
Cell b
4.7686
Å
Cell c
5.4383
Å
α angle
111.17
°
β angle
107.26
°
γ angle
102.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScH8Pd3
Sc
1.00 · 8.3%
H
8.00 · 66.7%
Pd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1364
eV/atom
Formation energy
-0.1833
eV/atom
Corrected total energy
-50.0279
eV
Raw total energy
-50.0279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_216_spg71

Decomposition

Sc(HPd)4 H4Pd ScH3

Computed at

2025-05-27 08:42:10

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: agm007406875).

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 agm007406875
data_agm007406875
_cell_length_a     4.83273
_cell_length_b     4.76857
_cell_length_c     5.43832
_cell_angle_alpha  111.17005
_cell_angle_beta   107.26114
_cell_angle_gamma  102.68352
_cell_volume       103.82250
_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 0.00000 0.50000 0.50000 1.00000
  H1 H 0.69560 0.94089 0.63700 1.00000
  H2 H 0.66680 0.48179 0.16526 1.00000
  H3 H 0.30440 0.05911 0.36300 1.00000
  H4 H 0.22486 0.97958 0.79749 1.00000
  H5 H 0.77514 0.02042 0.20251 1.00000
  H6 H 0.82052 0.57537 0.80681 1.00000
  H7 H 0.17948 0.42463 0.19319 1.00000
  H8 H 0.33320 0.51821 0.83474 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.52010 0.24064 0.75982 1.00000
  Pd3 Pd 0.47990 0.75936 0.24018 1.00000
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