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Sm6Bi3Te2Pb

Alexandria ALEX

Alex-ID: agm004615196 · Space group: C2/m (#12)

Basic Information

Formula
Sm6Bi3Te2Pb
Alex-ID
agm004615196
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.21
ų
Cell a
4.5251
Å
Cell b
9.0472
Å
Cell c
10.0963
Å
α angle
102.84
°
β angle
102.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Bi3Te2Pb
Sm
6.00 · 50.0%
Bi
3.00 · 25.0%
Te
2.00 · 16.7%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-1.0397
eV/atom
Corrected total energy
-62.4526
eV
Raw total energy
-62.4526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Sm4BiTe2Pb Sm6Bi5Te Sm2TePb

Computed at

2022-06-30 06:46:31.917783

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: agm004615196).

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 agm004615196
data_agm004615196
_cell_length_a     4.52510
_cell_length_b     9.04724
_cell_length_c     10.09628
_cell_angle_alpha  102.83976
_cell_angle_beta   102.94981
_cell_angle_gamma  90.00000
_cell_volume       392.21352
_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 0.33555 0.91986 0.67109 1.00000
  Sm2 Sm 0.66558 0.58521 0.33116 1.00000
  Sm3 Sm 0.66445 0.08014 0.32891 1.00000
  Sm4 Sm 0.99981 0.24578 0.99962 1.00000
  Sm5 Sm 0.00019 0.75422 0.00038 1.00000
  Sm6 Sm 0.33442 0.41479 0.66884 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.83183 0.16708 0.66367 1.00000
  Bi3 Bi 0.16817 0.83292 0.33633 1.00000
  Te1 Te 0.83268 0.66517 0.66536 1.00000
  Te2 Te 0.16732 0.33483 0.33464 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
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