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Tb3Sm4YBi8

Alexandria ALEX

Alex-ID: agm044771682 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Sm4YBi8
Alex-ID
agm044771682
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
524.47
ų
Cell a
9.0503
Å
Cell b
9.0503
Å
Cell c
9.0503
Å
α angle
60.02
°
β angle
60.02
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sm4YBi8
Tb
3.00 · 18.8%
Sm
4.00 · 25.0%
Y
1.00 · 6.3%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.9025
eV/atom
Corrected total energy
-84.7414
eV
Raw total energy
-84.7414
eV

Electronic Structure

Indirect band gap
0.0050
eV
Direct band gap
0.0050
eV
DOS at Fermi level
2.8494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

TbY3Bi4 TbSm3Bi4 Tb3YBi4

Computed at

2025-02-26 06:17:51

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: agm044771682).

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 agm044771682
data_agm044771682
_cell_length_a     9.05033
_cell_length_b     9.05033
_cell_length_c     9.05033
_cell_angle_alpha  60.02459
_cell_angle_beta   60.02459
_cell_angle_gamma  60.02459
_cell_volume       524.46930
_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 0.00000 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.50000 0.00000 0.00000 1.00000
  Sm4 Sm 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.75160 0.25134 0.75160 1.00000
  Bi2 Bi 0.25134 0.75160 0.75160 1.00000
  Bi3 Bi 0.74852 0.74852 0.74852 1.00000
  Bi4 Bi 0.75160 0.75160 0.25134 1.00000
  Bi5 Bi 0.24840 0.24840 0.74866 1.00000
  Bi6 Bi 0.25148 0.25148 0.25148 1.00000
  Bi7 Bi 0.74866 0.24840 0.24840 1.00000
  Bi8 Bi 0.24840 0.74866 0.24840 1.00000
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