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SmBi2Pb

Alexandria ALEX

Alex-ID: agm005651487 · Space group: Cmmm (#65)

Basic Information

Formula
SmBi2Pb
Alex-ID
agm005651487
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
247.56
ų
Cell a
6.9078
Å
Cell b
6.9058
Å
Cell c
6.9071
Å
α angle
76.23
°
β angle
60.47
°
γ angle
105.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmBi2Pb
Sm
2.00 · 25.0%
Bi
4.00 · 50.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-0.4038
eV/atom
Corrected total energy
-35.6177
eV
Raw total energy
-35.6176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
4.9898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_4684_spg38

Decomposition

SmBi Pb Bi

Computed at

2023-07-13 13:20:37.722029

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: agm005651487).

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 agm005651487
data_agm005651487
_cell_length_a     6.90776
_cell_length_b     6.90583
_cell_length_c     6.90706
_cell_angle_alpha  76.22561
_cell_angle_beta   60.47330
_cell_angle_gamma  105.63717
_cell_volume       247.56201
_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 0.00021 0.25000 0.75006 1.00000
  Sm2 Sm 0.99979 0.75000 0.24994 1.00000
  Bi1 Bi 0.49974 0.25020 0.75065 1.00000
  Bi2 Bi 0.00002 0.74977 0.74959 1.00000
  Bi3 Bi 0.99998 0.25023 0.25041 1.00000
  Bi4 Bi 0.50026 0.74980 0.24935 1.00000
  Pb1 Pb 0.50003 0.24950 0.25060 1.00000
  Pb2 Pb 0.49997 0.75050 0.74940 1.00000
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