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ScH8Pd3Ru2

Alexandria ALEX

Alex-ID: agm006629607 · Space group: P1 (#1)

Basic Information

Formula
ScH8Pd3Ru2
Alex-ID
agm006629607
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
117.47
ų
Cell a
5.8519
Å
Cell b
4.9846
Å
Cell c
5.1974
Å
α angle
106.38
°
β angle
120.87
°
γ angle
97.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScH8Pd3Ru2
Sc
1.00 · 7.1%
H
8.00 · 57.1%
Pd
3.00 · 21.4%
Ru
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
-0.2017
eV/atom
Corrected total energy
-69.2032
eV
Raw total energy
-69.2032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_531_spg1

Decomposition

Sc(HPd)4 H4Pd ScH5Ru Ru

Computed at

2024-02-29 23:28:57.727182

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: agm006629607).

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 agm006629607
data_agm006629607
_cell_length_a     5.85192
_cell_length_b     4.98462
_cell_length_c     5.19743
_cell_angle_alpha  106.38132
_cell_angle_beta   120.86735
_cell_angle_gamma  97.71498
_cell_volume       117.47005
_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 0.91980 0.32015 0.94865 1.00000
  H1 H 0.19816 0.70980 0.38731 1.00000
  H2 H 0.57849 0.25574 0.34662 1.00000
  H3 H 0.27359 0.65360 0.02149 1.00000
  H4 H 0.89864 0.85443 0.01832 1.00000
  H5 H 0.18055 0.27051 0.51324 1.00000
  H6 H 0.68900 0.66803 0.32606 1.00000
  H7 H 0.18040 0.05142 0.91822 1.00000
  H8 H 0.49242 0.07931 0.72697 1.00000
  Pd1 Pd 0.78257 0.02316 0.29441 1.00000
  Pd2 Pd 0.04088 0.64526 0.60356 1.00000
  Pd3 Pd 0.55862 0.63129 0.62538 1.00000
  Ru1 Ru 0.27871 0.99443 0.29224 1.00000
  Ru2 Ru 0.42083 0.35020 0.96289 1.00000
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