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Tb6GeBi2Te3

Alexandria ALEX

Alex-ID: agm004595474 · Space group: C2/m (#12)

Basic Information

Formula
Tb6GeBi2Te3
Alex-ID
agm004595474
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
360.29
ų
Cell a
4.3757
Å
Cell b
8.8113
Å
Cell c
9.8369
Å
α angle
102.67
°
β angle
102.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6GeBi2Te3
Tb
6.00 · 50.0%
Ge
1.00 · 8.3%
Bi
2.00 · 16.7%
Te
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-1.1560
eV/atom
Corrected total energy
-63.4708
eV
Raw total energy
-63.4708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0455
eV
DOS at Fermi level
4.1876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Tb4Bi3Te Tb6GeTe5 Tb3GeTe2

Computed at

2022-06-27 11:48:39.251917

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: agm004595474).

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 agm004595474
data_agm004595474
_cell_length_a     4.37575
_cell_length_b     8.81129
_cell_length_c     9.83692
_cell_angle_alpha  102.67357
_cell_angle_beta   102.85089
_cell_angle_gamma  90.00000
_cell_volume       360.28806
_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 0.34652 0.92270 0.69305 1.00000
  Tb2 Tb 0.66504 0.58202 0.33008 1.00000
  Tb3 Tb 0.65348 0.07730 0.30695 1.00000
  Tb4 Tb 0.99913 0.22277 0.99826 1.00000
  Tb5 Tb 0.00087 0.77723 0.00174 1.00000
  Tb6 Tb 0.33496 0.41798 0.66992 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.83309 0.66624 0.66618 1.00000
  Bi2 Bi 0.16691 0.33376 0.33382 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.82935 0.16411 0.65870 1.00000
  Te3 Te 0.17065 0.83589 0.34130 1.00000
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