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Tb5Cd2Bi

Alexandria ALEX

Alex-ID: agm003477458 · Space group: I4/mcm (#140)

Basic Information

Formula
Tb5Cd2Bi
Alex-ID
agm003477458
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
464.39
ų
Cell a
8.4631
Å
Cell b
8.4631
Å
Cell c
8.8233
Å
α angle
118.66
°
β angle
118.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Cd2Bi
Tb
10.00 · 62.5%
Cd
4.00 · 25.0%
Bi
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-0.3610
eV/atom
Corrected total energy
-63.5551
eV
Raw total energy
-63.5551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0581
eV
DOS at Fermi level
11.7950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Tb3Cd2 Tb2Cd Tb5Bi3

Computed at

2022-02-20 10:22:45.765531

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: agm003477458).

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 agm003477458
data_agm003477458
_cell_length_a     8.46314
_cell_length_b     8.46314
_cell_length_c     8.82331
_cell_angle_alpha  118.65863
_cell_angle_beta   118.65863
_cell_angle_gamma  90.00000
_cell_volume       464.39373
_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 0.50413 0.69848 0.70260 1.00000
  Tb2 Tb 0.80152 0.99587 0.29740 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.50000 0.50000 0.00000 1.00000
  Tb5 Tb 0.19848 0.00413 0.70260 1.00000
  Tb6 Tb 0.69848 0.19848 0.70260 1.00000
  Tb7 Tb 0.00413 0.50413 0.70260 1.00000
  Tb8 Tb 0.30152 0.80152 0.29740 1.00000
  Tb9 Tb 0.99587 0.49587 0.29740 1.00000
  Tb10 Tb 0.49587 0.30152 0.29740 1.00000
  Cd1 Cd 0.13991 0.36009 1.00000 1.00000
  Cd2 Cd 0.63991 0.13991 0.00000 1.00000
  Cd3 Cd 0.36009 0.86009 1.00000 1.00000
  Cd4 Cd 0.86009 0.63991 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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