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Sm5ThBi5

Alexandria ALEX

Alex-ID: agm003674400 · Space group: C2/m (#12)

Basic Information

Formula
Sm5ThBi5
Alex-ID
agm003674400
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.90
ų
Cell a
6.4136
Å
Cell b
7.8073
Å
Cell c
9.0221
Å
α angle
106.70
°
β angle
90.00
°
γ angle
114.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5ThBi5
Sm
5.00 · 45.5%
Th
1.00 · 9.1%
Bi
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1603
eV/atom
Formation energy
-0.6790
eV/atom
Corrected total energy
-57.9143
eV
Raw total energy
-57.9143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1228
eV
DOS at Fermi level
6.1238
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C5_41_spg12

Decomposition

Th SmBi

Computed at

2022-04-09 17:10:42.161307

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: agm003674400).

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 agm003674400
data_agm003674400
_cell_length_a     6.41356
_cell_length_b     7.80731
_cell_length_c     9.02213
_cell_angle_alpha  106.69966
_cell_angle_beta   90.00000
_cell_angle_gamma  114.25137
_cell_volume       390.90282
_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 0.66506 0.33013 0.33633 1.00000
  Sm2 Sm 0.66477 0.32953 0.82901 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.33523 0.67047 0.17099 1.00000
  Sm5 Sm 0.33494 0.66987 0.66367 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.82960 0.65920 0.16778 1.00000
  Bi2 Bi 0.83272 0.66543 0.66347 1.00000
  Bi3 Bi 0.50000 0.00000 0.00000 1.00000
  Bi4 Bi 0.16728 0.33457 0.33653 1.00000
  Bi5 Bi 0.17040 0.34080 0.83222 1.00000
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