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Tb5Ge2Bi

Alexandria ALEX

Alex-ID: agm005908798 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Tb5Ge2Bi
Alex-ID
agm005908798
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
432.03
ų
Cell a
7.9663
Å
Cell b
7.9663
Å
Cell c
8.8361
Å
α angle
116.79
°
β angle
116.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Ge2Bi
Tb
10.00 · 62.5%
Ge
4.00 · 25.0%
Bi
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-0.7349
eV/atom
Corrected total energy
-84.3135
eV
Raw total energy
-84.3135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
19.2071
Total magnetisation
2.4860
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Tb5Ge3 Tb5Bi3

Computed at

2023-08-25 10:38:39

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: agm005908798).

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 agm005908798
data_agm005908798
_cell_length_a     7.96628
_cell_length_b     7.96628
_cell_length_c     8.83608
_cell_angle_alpha  116.79384
_cell_angle_beta   116.79384
_cell_angle_gamma  90.00000
_cell_volume       432.03121
_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 0.51399 0.70626 0.72025 1.00000
  Tb2 Tb 0.79374 0.98601 0.27975 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.50000 0.50000 0.00000 1.00000
  Tb5 Tb 0.20626 0.01399 0.72025 1.00000
  Tb6 Tb 0.70626 0.20626 0.72025 1.00000
  Tb7 Tb 0.01399 0.51399 0.72025 1.00000
  Tb8 Tb 0.29374 0.79374 0.27975 1.00000
  Tb9 Tb 0.98601 0.48601 0.27975 1.00000
  Tb10 Tb 0.48601 0.29374 0.27975 1.00000
  Ge1 Ge 0.14960 0.35040 1.00000 1.00000
  Ge2 Ge 0.64960 0.14960 0.00000 1.00000
  Ge3 Ge 0.35040 0.85040 1.00000 1.00000
  Ge4 Ge 0.85040 0.64960 0.00000 1.00000
  Bi1 Bi 0.75000 0.75000 0.50000 1.00000
  Bi2 Bi 0.25000 0.25000 0.50000 1.00000
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