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TbSm3Bi

Alexandria ALEX

Alex-ID: agm003731389 · Space group: Ima2 (#46)

Basic Information

Formula
TbSm3Bi
Alex-ID
agm003731389
Elements
3
Sites
10
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
346.74
ų
Cell a
8.0154
Å
Cell b
8.0154
Å
Cell c
8.0154
Å
α angle
87.31
°
β angle
114.88
°
γ angle
128.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm3Bi
Tb
2.00 · 20.0%
Sm
6.00 · 60.0%
Bi
2.00 · 20.0%

Energy & Stability

Energy above hull
0.5045
eV/atom
Formation energy
0.1015
eV/atom
Corrected total energy
-44.3524
eV
Raw total energy
-44.3524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0499
eV
DOS at Fermi level
13.8981
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABC3_4830_spg74

Decomposition

Tb2Sm Sm5Bi3 Sm

Computed at

2022-04-17 23:02:22.681029

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: agm003731389).

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 agm003731389
data_agm003731389
_cell_length_a     8.01543
_cell_length_b     8.01543
_cell_length_c     8.01543
_cell_angle_alpha  87.30656
_cell_angle_beta   114.88386
_cell_angle_gamma  128.77118
_cell_volume       346.73776
_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
  Tb1 Tb 0.52228 0.02056 0.00173 1.00000
  Tb2 Tb 0.01883 0.52056 0.99827 1.00000
  Sm1 Sm 0.01589 0.26426 0.69483 1.00000
  Sm2 Sm 0.01589 0.82106 0.25164 1.00000
  Sm3 Sm 0.56943 0.76426 0.74836 1.00000
  Sm4 Sm 0.10525 0.28000 0.32526 1.00000
  Sm5 Sm 0.56943 0.32106 0.30517 1.00000
  Sm6 Sm 0.95474 0.78000 0.67474 1.00000
  Bi1 Bi 0.58042 0.77241 0.30801 1.00000
  Bi2 Bi 0.46441 0.27241 0.69199 1.00000
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