Navigation

HEAS Data Platform · Materials Science Database

ScH5Pd

Alexandria ALEX

Alex-ID: agm006650797 · Space group: C2/c (#15)

Basic Information

Formula
ScH5Pd
Alex-ID
agm006650797
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
117.79
ų
Cell a
4.5741
Å
Cell b
4.5741
Å
Cell c
6.3019
Å
α angle
84.28
°
β angle
84.28
°
γ angle
114.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScH5Pd
Sc
2.00 · 14.3%
H
10.00 · 71.4%
Pd
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1527
eV/atom
Formation energy
-0.2684
eV/atom
Corrected total energy
-59.2033
eV
Raw total energy
-59.2033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
2.3650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_286_spg15

Decomposition

Sc(HPd)4 H4Pd ScH3

Computed at

2024-08-07 20:56:46.909947

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: agm006650797).

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 agm006650797
data_agm006650797
_cell_length_a     4.57412
_cell_length_b     4.57412
_cell_length_c     6.30191
_cell_angle_alpha  84.28255
_cell_angle_beta   84.28255
_cell_angle_gamma  114.64361
_cell_volume       117.78546
_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 0.65374 0.34626 0.25000 1.00000
  Sc2 Sc 0.34626 0.65374 0.75000 1.00000
  H1 H 0.59374 0.72100 0.04335 1.00000
  H2 H 0.30068 0.87259 0.43231 1.00000
  H3 H 0.72100 0.59374 0.54335 1.00000
  H4 H 0.91688 0.08312 0.25000 1.00000
  H5 H 0.12741 0.69932 0.06769 1.00000
  H6 H 0.87259 0.30068 0.93231 1.00000
  H7 H 0.08312 0.91688 0.75000 1.00000
  H8 H 0.27900 0.40626 0.45665 1.00000
  H9 H 0.69932 0.12741 0.56769 1.00000
  H10 H 0.40626 0.27900 0.95665 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
Get direct link