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SmH6Pd3Au

Alexandria ALEX

Alex-ID: agm006756502 · Space group: R3 (#146)

Basic Information

Formula
SmH6Pd3Au
Alex-ID
agm006756502
Elements
4
Sites
11
Space group
R3 (#146)
Crystal system
trigonal
Volume
123.51
ų
Cell a
5.0020
Å
Cell b
5.0020
Å
Cell c
5.0020
Å
α angle
95.18
°
β angle
95.18
°
γ angle
95.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmH6Pd3Au
Sm
1.00 · 9.1%
H
6.00 · 54.5%
Pd
3.00 · 27.3%
Au
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1456
eV/atom
Formation energy
-0.2251
eV/atom
Corrected total energy
-45.4944
eV
Raw total energy
-45.4944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2797
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D6_48_spg146

Decomposition

SmPdAu4 Sm14Au51 H4Pd SmH4Pd3

Computed at

2024-03-15 22:46:59.747599

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: agm006756502).

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 agm006756502
data_agm006756502
_cell_length_a     5.00201
_cell_length_b     5.00201
_cell_length_c     5.00201
_cell_angle_alpha  95.18428
_cell_angle_beta   95.18428
_cell_angle_gamma  95.18428
_cell_volume       123.51495
_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
  Sm1 Sm 0.54292 0.54292 0.54292 1.00000
  H1 H 0.23306 0.17366 0.77859 1.00000
  H2 H 0.77859 0.23306 0.17366 1.00000
  H3 H 0.03034 0.54060 0.66384 1.00000
  H4 H 0.66384 0.03034 0.54060 1.00000
  H5 H 0.54060 0.66384 0.03034 1.00000
  H6 H 0.17366 0.77859 0.23306 1.00000
  Pd1 Pd 0.47049 0.00171 0.20533 1.00000
  Pd2 Pd 0.00171 0.20533 0.47049 1.00000
  Pd3 Pd 0.20533 0.47049 0.00171 1.00000
  Au1 Au 0.92999 0.92999 0.92999 1.00000
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