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ScH6Pd5

Alexandria ALEX

Alex-ID: agm006536147 · Space group: P-1 (#2)

Basic Information

Formula
ScH6Pd5
Alex-ID
agm006536147
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
115.01
ų
Cell a
3.8458
Å
Cell b
5.2036
Å
Cell c
6.3529
Å
α angle
104.11
°
β angle
89.13
°
γ angle
110.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScH6Pd5
Sc
1.00 · 8.3%
H
6.00 · 50.0%
Pd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-0.3249
eV/atom
Corrected total energy
-55.6334
eV
Raw total energy
-55.6334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_89_spg12

Decomposition

Sc(HPd)4 H4Pd HPd

Computed at

2024-02-28 19:51:44.111418

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: agm006536147).

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 agm006536147
data_agm006536147
_cell_length_a     3.84583
_cell_length_b     5.20361
_cell_length_c     6.35288
_cell_angle_alpha  104.10960
_cell_angle_beta   89.13393
_cell_angle_gamma  110.67343
_cell_volume       115.00697
_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 0.00000 0.00000 1.00000
  H1 H 0.78177 0.57450 0.13637 1.00000
  H2 H 0.69356 0.20580 0.56071 1.00000
  H3 H 0.14383 0.26072 0.33055 1.00000
  H4 H 0.85617 0.73928 0.66945 1.00000
  H5 H 0.30644 0.79420 0.43929 1.00000
  H6 H 0.21823 0.42550 0.86363 1.00000
  Pd1 Pd 0.32431 0.65797 0.15547 1.00000
  Pd2 Pd 0.64855 0.29956 0.30488 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pd4 Pd 0.35145 0.70044 0.69512 1.00000
  Pd5 Pd 0.67569 0.34203 0.84453 1.00000
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