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Tb2Sm3ScBi6

Alexandria ALEX

Alex-ID: agm029067413 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Sm3ScBi6
Alex-ID
agm029067413
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.54
ų
Cell a
10.0313
Å
Cell b
10.0313
Å
Cell c
8.9693
Å
α angle
77.16
°
β angle
102.84
°
γ angle
154.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm3ScBi6
Tb
2.00 · 16.7%
Sm
3.00 · 25.0%
Sc
1.00 · 8.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-0.8543
eV/atom
Corrected total energy
-63.3046
eV
Raw total energy
-63.3046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
2.1003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Tb3SmBi4 TbSm3Bi4 ScBi

Computed at

2025-03-07 12:11:35

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: agm029067413).

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 agm029067413
data_agm029067413
_cell_length_a     10.03134
_cell_length_b     10.03134
_cell_length_c     8.96933
_cell_angle_alpha  77.15866
_cell_angle_beta   102.84134
_cell_angle_gamma  154.05024
_cell_volume       384.53675
_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 0.83439 0.16561 0.66769 1.00000
  Tb2 Tb 0.16561 0.83439 0.33231 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.83142 0.16858 0.16577 1.00000
  Sm3 Sm 0.16858 0.83142 0.83423 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.33887 0.66113 0.91692 1.00000
  Bi2 Bi 0.66777 0.33223 0.58085 1.00000
  Bi3 Bi 0.66113 0.33887 0.08308 1.00000
  Bi4 Bi 0.99981 0.00019 0.23675 1.00000
  Bi5 Bi 0.00019 0.99981 0.76325 1.00000
  Bi6 Bi 0.33223 0.66777 0.41915 1.00000
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