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SmTh3Bi4

Alexandria ALEX

Alex-ID: agm017391244 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
SmTh3Bi4
Alex-ID
agm017391244
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
273.37
ų
Cell a
7.9487
Å
Cell b
7.9487
Å
Cell c
7.9487
Å
α angle
131.81
°
β angle
131.81
°
γ angle
70.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTh3Bi4
Sm
1.00 · 12.5%
Th
3.00 · 37.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.6523
eV/atom
Corrected total energy
-47.7327
eV
Raw total energy
-47.7327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8708
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_227_spg8

Decomposition

SmTh3Bi4

Computed at

2025-01-21 23:32:01

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: agm017391244).

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 agm017391244
data_agm017391244
_cell_length_a     7.94871
_cell_length_b     7.94871
_cell_length_c     7.94871
_cell_angle_alpha  131.81045
_cell_angle_beta   131.81045
_cell_angle_gamma  70.52856
_cell_volume       273.37000
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.75000 0.25000 0.50000 1.00000
  Th2 Th 0.25000 0.75000 0.50000 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  Bi3 Bi 0.24849 0.24849 0.00000 1.00000
  Bi4 Bi 0.75151 0.75151 0.00000 1.00000
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