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Sm3Bi2Te

Alexandria ALEX

Alex-ID: agm027838063 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Bi2Te
Alex-ID
agm027838063
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.78
ų
Cell a
10.1047
Å
Cell b
10.1047
Å
Cell c
9.0460
Å
α angle
77.14
°
β angle
102.86
°
γ angle
154.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Bi2Te
Sm
6.00 · 50.0%
Bi
4.00 · 33.3%
Te
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-1.0990
eV/atom
Corrected total energy
-63.3360
eV
Raw total energy
-63.3360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
3.7326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_367_spg8

Decomposition

Sm3Bi2Te

Computed at

2024-12-09 20:41:39

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: agm027838063).

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 agm027838063
data_agm027838063
_cell_length_a     10.10469
_cell_length_b     10.10469
_cell_length_c     9.04600
_cell_angle_alpha  77.14099
_cell_angle_beta   102.85901
_cell_angle_gamma  154.10024
_cell_volume       392.78335
_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 0.66687 0.33313 0.08181 1.00000
  Sm2 Sm 0.33405 0.66595 0.41496 1.00000
  Sm3 Sm 0.33313 0.66687 0.91819 1.00000
  Sm4 Sm 0.00013 0.99987 0.75035 1.00000
  Sm5 Sm 0.99987 0.00013 0.24965 1.00000
  Sm6 Sm 0.66595 0.33405 0.58504 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Bi2 Bi 0.16682 0.83318 0.83298 1.00000
  Bi3 Bi 0.83318 0.16682 0.16702 1.00000
  Bi4 Bi 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.16732 0.83268 0.33445 1.00000
  Te2 Te 0.83268 0.16732 0.66555 1.00000
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