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Tb3Bi2Sb

Alexandria ALEX

Alex-ID: agm041624877 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Bi2Sb
Alex-ID
agm041624877
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.50
ų
Cell a
7.7276
Å
Cell b
7.7276
Å
Cell c
7.7219
Å
α angle
80.40
°
β angle
99.60
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Bi2Sb
Tb
6.00 · 50.0%
Bi
4.00 · 33.3%
Sb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.9673
eV/atom
Corrected total energy
-63.1699
eV
Raw total energy
-63.1699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1988
eV
DOS at Fermi level
2.2093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_417_spg8

Decomposition

Tb4BiSb3 Tb4Bi3Sb

Computed at

2025-02-03 02:34:10

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: agm041624877).

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 agm041624877
data_agm041624877
_cell_length_a     7.72758
_cell_length_b     7.72758
_cell_length_c     7.72192
_cell_angle_alpha  80.40457
_cell_angle_beta   99.59543
_cell_angle_gamma  60.00121
_cell_volume       376.50021
_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 0.08225 0.58037 0.24649 1.00000
  Tb2 Tb 0.25593 0.74407 0.75517 1.00000
  Tb3 Tb 0.91775 0.41963 0.75351 1.00000
  Tb4 Tb 0.58037 0.08225 0.75351 1.00000
  Tb5 Tb 0.41963 0.91775 0.24649 1.00000
  Tb6 Tb 0.74407 0.25593 0.24483 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.50000 1.00000
  Bi3 Bi 0.83496 0.83496 0.50000 1.00000
  Bi4 Bi 0.16504 0.16504 0.50000 1.00000
  Sb1 Sb 0.33300 0.33300 0.00000 1.00000
  Sb2 Sb 0.66700 0.66700 0.00000 1.00000
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