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SmHg(H4Pd)2

Alexandria ALEX

Alex-ID: agm007620743 · Space group: P-1 (#2)

Basic Information

Formula
SmHg(H4Pd)2
Alex-ID
agm007620743
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
142.37
ų
Cell a
4.5379
Å
Cell b
5.1178
Å
Cell c
7.9704
Å
α angle
91.50
°
β angle
63.60
°
γ angle
63.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHg(H4Pd)2
Sm
1.00 · 8.3%
Hg
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1455
eV/atom
Formation energy
-0.1878
eV/atom
Corrected total energy
-43.6417
eV
Raw total energy
-43.6417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_331_spg12

Decomposition

SmH4Pd3 SmH4Pd HgH4

Computed at

2025-05-27 08:41:56

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: agm007620743).

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 agm007620743
data_agm007620743
_cell_length_a     4.53792
_cell_length_b     5.11782
_cell_length_c     7.97044
_cell_angle_alpha  91.50248
_cell_angle_beta   63.59744
_cell_angle_gamma  63.46483
_cell_volume       142.37358
_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 0.54166 0.50001 0.49999 1.00000
  Hg1 Hg 0.04166 0.99998 1.00000 1.00000
  H1 H 0.54147 0.00012 0.50007 1.00000
  H2 H 0.39909 0.35597 0.78886 1.00000
  H3 H 0.04167 0.99991 0.49995 1.00000
  H4 H 0.86931 0.93930 0.82640 1.00000
  H5 H 0.21409 0.06046 0.17358 1.00000
  H6 H 0.86576 0.60371 0.64874 1.00000
  H7 H 0.21730 0.39638 0.35130 1.00000
  H8 H 0.68471 0.64410 0.21108 1.00000
  Pd1 Pd 0.66301 0.97740 0.69078 1.00000
  Pd2 Pd 0.42028 0.02265 0.30924 1.00000
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