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Sm8HgPb5

Alexandria ALEX

Alex-ID: agm006110138 · Space group: I-4 (#82)

Basic Information

Formula
Sm8HgPb5
Alex-ID
agm006110138
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
437.13
ų
Cell a
8.2810
Å
Cell b
8.2810
Å
Cell c
8.2810
Å
α angle
109.67
°
β angle
109.08
°
γ angle
109.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8HgPb5
Sm
8.00 · 57.1%
Hg
1.00 · 7.1%
Pb
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-0.5075
eV/atom
Corrected total energy
-63.7959
eV
Raw total energy
-63.7959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_86_spg82

Decomposition

Sm4Pb3 Sm5HgPb3 Sm5Pb3

Computed at

2023-08-11 07:33:19.959910

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: agm006110138).

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 agm006110138
data_agm006110138
_cell_length_a     8.28101
_cell_length_b     8.28101
_cell_length_c     8.28102
_cell_angle_alpha  109.66515
_cell_angle_beta   109.08405
_cell_angle_gamma  109.66515
_cell_volume       437.13338
_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 0.13098 0.75136 0.01641 1.00000
  Sm2 Sm 0.98359 0.11458 0.73496 1.00000
  Sm3 Sm 0.76240 0.24513 0.36950 1.00000
  Sm4 Sm 0.63050 0.39290 0.87563 1.00000
  Sm5 Sm 0.48273 0.60710 0.23760 1.00000
  Sm6 Sm 0.62038 0.88542 0.86902 1.00000
  Sm7 Sm 0.26504 0.24864 0.37962 1.00000
  Sm8 Sm 0.12437 0.75487 0.51727 1.00000
  Hg1 Hg 0.25000 0.50000 0.75000 1.00000
  Pb1 Pb 0.00154 0.37610 0.12867 1.00000
  Pb2 Pb 0.87133 0.87287 0.24743 1.00000
  Pb3 Pb 0.75257 0.62390 0.62544 1.00000
  Pb4 Pb 0.50000 0.00000 0.50000 1.00000
  Pb5 Pb 0.37456 0.12713 0.99846 1.00000
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