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SmH12Pd5

Alexandria ALEX

Alex-ID: agm006548870 · Space group: P-1 (#2)

Basic Information

Formula
SmH12Pd5
Alex-ID
agm006548870
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
172.32
ų
Cell a
4.8910
Å
Cell b
4.2165
Å
Cell c
10.0957
Å
α angle
88.93
°
β angle
123.54
°
γ angle
96.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmH12Pd5
Sm
1.00 · 5.6%
H
12.00 · 66.7%
Pd
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
-0.1927
eV/atom
Corrected total energy
-73.0339
eV
Raw total energy
-73.0339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_215_spg2

Decomposition

SmH4Pd3 H4Pd

Computed at

2024-02-26 10:35:36

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: agm006548870).

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 agm006548870
data_agm006548870
_cell_length_a     4.89096
_cell_length_b     4.21652
_cell_length_c     10.09565
_cell_angle_alpha  88.92879
_cell_angle_beta   123.54122
_cell_angle_gamma  96.17680
_cell_volume       172.31689
_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 0.00000 0.50000 0.50000 1.00000
  H1 H 0.99319 0.66316 0.27739 1.00000
  H2 H 0.00681 0.33684 0.72261 1.00000
  H3 H 0.94953 0.85354 0.82091 1.00000
  H4 H 0.05047 0.14646 0.17909 1.00000
  H5 H 0.31553 0.75473 0.15373 1.00000
  H6 H 0.68447 0.24527 0.84627 1.00000
  H7 H 0.75539 0.00330 0.36020 1.00000
  H8 H 0.24461 0.99670 0.63980 1.00000
  H9 H 0.54887 0.73278 0.52256 1.00000
  H10 H 0.45113 0.26722 0.47744 1.00000
  H11 H 0.61385 0.81451 0.97374 1.00000
  H12 H 0.38615 0.18549 0.02626 1.00000
  Pd1 Pd 0.37483 0.90619 0.34113 1.00000
  Pd2 Pd 0.62517 0.09381 0.65887 1.00000
  Pd3 Pd 0.31601 0.07095 0.83260 1.00000
  Pd4 Pd 0.68399 0.92905 0.16740 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
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