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Sm2H8Pb

Alexandria ALEX

Alex-ID: agm006567708 · Space group: Immm (#71)

Basic Information

Formula
Sm2H8Pb
Alex-ID
agm006567708
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
119.27
ų
Cell a
6.6809
Å
Cell b
6.6809
Å
Cell c
6.6809
Å
α angle
146.60
°
β angle
132.87
°
γ angle
58.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2H8Pb
Sm
2.00 · 18.2%
H
8.00 · 72.7%
Pb
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1717
eV/atom
Formation energy
-0.3314
eV/atom
Corrected total energy
-42.7184
eV
Raw total energy
-42.7184
eV

Electronic Structure

Indirect band gap
0.7028
eV
Direct band gap
1.1616
eV
DOS at Fermi level
-0.0386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_151_spg12

Decomposition

H6Pb SmH3 Pb

Computed at

2024-08-08 00:43:11.839572

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: agm006567708).

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 agm006567708
data_agm006567708
_cell_length_a     6.68088
_cell_length_b     6.68088
_cell_length_c     6.68088
_cell_angle_alpha  146.60343
_cell_angle_beta   132.86538
_cell_angle_gamma  58.99192
_cell_volume       119.26985
_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 0.82082 0.82082 0.00000 1.00000
  Sm2 Sm 0.17918 0.17918 0.00000 1.00000
  H1 H 0.61718 0.34067 0.27651 1.00000
  H2 H 0.93583 0.65933 0.27651 1.00000
  H3 H 0.31312 0.81312 0.50000 1.00000
  H4 H 0.20592 0.00000 0.20592 1.00000
  H5 H 0.68688 0.18688 0.50000 1.00000
  H6 H 0.06417 0.34067 0.72349 1.00000
  H7 H 0.38282 0.65933 0.72349 1.00000
  H8 H 0.79408 0.00000 0.79408 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
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