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ScCu2H8Pd3

Alexandria ALEX

Alex-ID: agm094937726 · Space group: P1 (#1)

Basic Information

Formula
ScCu2H8Pd3
Alex-ID
agm094937726
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
126.05
ų
Cell a
6.8440
Å
Cell b
6.8467
Å
Cell c
5.9236
Å
α angle
42.18
°
β angle
48.30
°
γ angle
45.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCu2H8Pd3
Sc
1.00 · 7.1%
Cu
2.00 · 14.3%
H
8.00 · 57.1%
Pd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1240
eV/atom
Formation energy
-0.1548
eV/atom
Corrected total energy
-58.3151
eV
Raw total energy
-58.3151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0415
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_245_spg8

Decomposition

CuH4 ScH3 Sc(HPd)4 Cu

Computed at

2025-05-27 09:36:42

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: agm094937726).

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 agm094937726
data_agm094937726
_cell_length_a     6.84396
_cell_length_b     6.84671
_cell_length_c     5.92360
_cell_angle_alpha  42.17972
_cell_angle_beta   48.29908
_cell_angle_gamma  45.14314
_cell_volume       126.05295
_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 0.90884 0.92044 0.25822 1.00000
  Cu1 Cu 0.16106 0.26032 0.44309 1.00000
  Cu2 Cu 0.46796 0.47908 0.36625 1.00000
  H1 H 0.71976 0.10843 0.55147 1.00000
  H2 H 0.27756 0.88975 0.21348 1.00000
  H3 H 0.80640 0.63342 0.32379 1.00000
  H4 H 0.17671 0.42282 0.55876 1.00000
  H5 H 0.23541 0.89419 0.80165 1.00000
  H6 H 0.79055 0.15565 0.82701 1.00000
  H7 H 0.29365 0.36407 0.00614 1.00000
  H8 H 0.68580 0.59428 0.90622 1.00000
  Pd1 Pd 0.54425 0.54800 0.78439 1.00000
  Pd2 Pd 0.57848 0.96851 0.03518 1.00000
  Pd3 Pd 0.00596 0.41341 0.96723 1.00000
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