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Tb3Bi2Te

Alexandria ALEX

Alex-ID: agm034724482 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Bi2Te
Alex-ID
agm034724482
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.12
ų
Cell a
9.9515
Å
Cell b
9.9515
Å
Cell c
8.9064
Å
α angle
77.12
°
β angle
102.88
°
γ angle
154.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Bi2Te
Tb
6.00 · 50.0%
Bi
4.00 · 33.3%
Te
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-1.0462
eV/atom
Corrected total energy
-62.1557
eV
Raw total energy
-62.1557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
3.3016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_937_spg74

Decomposition

Tb3Bi2Te

Computed at

2025-02-28 21:29:10

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: agm034724482).

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 agm034724482
data_agm034724482
_cell_length_a     9.95152
_cell_length_b     9.95152
_cell_length_c     8.90636
_cell_angle_alpha  77.11922
_cell_angle_beta   102.88078
_cell_angle_gamma  154.09507
_cell_volume       375.12017
_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 0.33325 0.66675 0.41860 1.00000
  Tb2 Tb 0.66590 0.33410 0.08485 1.00000
  Tb3 Tb 0.66675 0.33325 0.58140 1.00000
  Tb4 Tb 0.99971 0.00029 0.74965 1.00000
  Tb5 Tb 0.00029 0.99971 0.25035 1.00000
  Tb6 Tb 0.33410 0.66590 0.91515 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.83298 0.16702 0.66721 1.00000
  Bi3 Bi 0.16702 0.83298 0.33279 1.00000
  Bi4 Bi 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.83268 0.16732 0.16564 1.00000
  Te2 Te 0.16732 0.83268 0.83436 1.00000
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