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ScH8Pd4Pb

Alexandria ALEX

Alex-ID: agm006826041 · Space group: C2 (#5)

Basic Information

Formula
ScH8Pd4Pb
Alex-ID
agm006826041
Elements
4
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
157.21
ų
Cell a
5.0938
Å
Cell b
4.5379
Å
Cell c
7.9322
Å
α angle
74.00
°
β angle
78.53
°
γ angle
63.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScH8Pd4Pb
Sc
1.00 · 7.1%
H
8.00 · 57.1%
Pd
4.00 · 28.6%
Pb
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0826
eV/atom
Formation energy
-0.2370
eV/atom
Corrected total energy
-60.0468
eV
Raw total energy
-60.0468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_463_spg5

Decomposition

Sc(HPd)4 H2Pd3Pb ScH3 H6Pb

Computed at

2025-05-29 09:11:46

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: agm006826041).

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 agm006826041
data_agm006826041
_cell_length_a     5.09380
_cell_length_b     4.53785
_cell_length_c     7.93225
_cell_angle_alpha  74.00061
_cell_angle_beta   78.52637
_cell_angle_gamma  63.57342
_cell_volume       157.21332
_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 0.00075 0.89390 0.24992 1.00000
  H1 H 0.60740 0.84346 0.20167 1.00000
  H2 H 0.11144 0.68126 0.01752 1.00000
  H3 H 0.88776 0.57083 0.48406 1.00000
  H4 H 0.88187 0.11122 0.47802 1.00000
  H5 H 0.11800 0.21125 0.01953 1.00000
  H6 H 0.65681 0.40839 0.92910 1.00000
  H7 H 0.39358 0.40393 0.29888 1.00000
  H8 H 0.33286 0.75565 0.57013 1.00000
  Pd1 Pd 0.40741 0.27433 0.08349 1.00000
  Pd2 Pd 0.19396 0.18484 0.46671 1.00000
  Pd3 Pd 0.59095 0.52271 0.41818 1.00000
  Pd4 Pd 0.80577 0.58546 0.03442 1.00000
  Pb1 Pb 0.51144 0.05275 0.74836 1.00000
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