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Sm(Hg4Bi3)2

Alexandria ALEX

Alex-ID: agm072104356 · Space group: P1 (#1)

Basic Information

Formula
Sm(Hg4Bi3)2
Alex-ID
agm072104356
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
461.87
ų
Cell a
8.1943
Å
Cell b
8.9717
Å
Cell c
6.6456
Å
α angle
76.68
°
β angle
102.85
°
γ angle
88.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Hg4Bi3)2
Sm
1.00 · 6.7%
Hg
8.00 · 53.3%
Bi
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0861
eV/atom
Formation energy
-0.0370
eV/atom
Corrected total energy
-31.4521
eV
Raw total energy
-31.4521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_881_spg1

Decomposition

Bi Hg SmBi

Computed at

2024-10-11 16:34:40.757802

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: agm072104356).

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 agm072104356
data_agm072104356
_cell_length_a     8.19425
_cell_length_b     8.97170
_cell_length_c     6.64561
_cell_angle_alpha  76.68111
_cell_angle_beta   102.84998
_cell_angle_gamma  88.35560
_cell_volume       461.86562
_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 0.15600 0.12485 0.96855 1.00000
  Hg1 Hg 0.03993 0.55841 0.99865 1.00000
  Hg2 Hg 0.39895 0.37575 0.14684 1.00000
  Hg3 Hg 0.62622 0.62923 0.22228 1.00000
  Hg4 Hg 0.49014 0.16344 0.79501 1.00000
  Hg5 Hg 0.60782 0.61386 0.71443 1.00000
  Hg6 Hg 0.16092 0.43673 0.61203 1.00000
  Hg7 Hg 0.51481 0.01720 0.31630 1.00000
  Hg8 Hg 0.16547 0.12997 0.45274 1.00000
  Bi1 Bi 0.82679 0.30098 0.08107 1.00000
  Bi2 Bi 0.85978 0.91489 0.71045 1.00000
  Bi3 Bi 0.23275 0.75084 0.35939 1.00000
  Bi4 Bi 0.26522 0.80261 0.84317 1.00000
  Bi5 Bi 0.86573 0.90292 0.19623 1.00000
  Bi6 Bi 0.78947 0.27832 0.58287 1.00000
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