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AcSc(H3Pd)2

Alexandria ALEX

Alex-ID: agm007808089 · Space group: C2/c (#15)

Basic Information

Formula
AcSc(H3Pd)2
Alex-ID
agm007808089
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
222.52
ų
Cell a
6.2337
Å
Cell b
6.2337
Å
Cell c
6.1564
Å
α angle
78.02
°
β angle
78.02
°
γ angle
100.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSc(H3Pd)2
Ac
2.00 · 10.0%
Sc
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0362
eV/atom
Formation energy
-0.5891
eV/atom
Corrected total energy
-92.3094
eV
Raw total energy
-92.3094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0444
eV
DOS at Fermi level
4.0713
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

Sc2HPd6 ScH3 AcH4Pd ScH2

Computed at

2024-03-05 19:33:21.375861

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: agm007808089).

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 agm007808089
data_agm007808089
_cell_length_a     6.23373
_cell_length_b     6.23373
_cell_length_c     6.15635
_cell_angle_alpha  78.02288
_cell_angle_beta   78.02288
_cell_angle_gamma  100.47065
_cell_volume       222.52332
_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
  Ac1 Ac 0.83409 0.16591 0.25000 1.00000
  Ac2 Ac 0.16591 0.83409 0.75000 1.00000
  Sc1 Sc 0.42162 0.57838 0.25000 1.00000
  Sc2 Sc 0.57838 0.42162 0.75000 1.00000
  H1 H 0.43535 0.89368 0.35212 1.00000
  H2 H 0.10632 0.56465 0.14788 1.00000
  H3 H 0.56465 0.10632 0.64788 1.00000
  H4 H 0.89368 0.43535 0.85212 1.00000
  H5 H 0.19505 0.22412 0.43873 1.00000
  H6 H 0.77588 0.80495 0.06127 1.00000
  H7 H 0.80495 0.77588 0.56127 1.00000
  H8 H 0.22412 0.19505 0.93873 1.00000
  H9 H 0.54693 0.34714 0.09740 1.00000
  H10 H 0.65286 0.45307 0.40260 1.00000
  H11 H 0.45307 0.65286 0.90260 1.00000
  H12 H 0.34714 0.54693 0.59740 1.00000
  Pd1 Pd 0.06476 0.32645 0.66255 1.00000
  Pd2 Pd 0.67355 0.93524 0.83745 1.00000
  Pd3 Pd 0.93524 0.67355 0.33745 1.00000
  Pd4 Pd 0.32645 0.06476 0.16255 1.00000
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