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Tb3Bi3C

Alexandria ALEX

Alex-ID: agm003545215 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Bi3C
Alex-ID
agm003545215
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
406.07
ų
Cell a
7.3288
Å
Cell b
7.3288
Å
Cell c
7.7720
Å
α angle
94.97
°
β angle
94.97
°
γ angle
100.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Bi3C
Tb
6.00 · 42.9%
Bi
6.00 · 42.9%
C
2.00 · 14.3%

Energy & Stability

Energy above hull
0.3118
eV/atom
Formation energy
-0.4407
eV/atom
Corrected total energy
-75.6969
eV
Raw total energy
-75.6969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0445
eV
DOS at Fermi level
1.4061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_305_spg12

Decomposition

TbBi C

Computed at

2022-03-23 08:53:08.223192

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: agm003545215).

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 agm003545215
data_agm003545215
_cell_length_a     7.32883
_cell_length_b     7.32883
_cell_length_c     7.77196
_cell_angle_alpha  94.97129
_cell_angle_beta   94.97129
_cell_angle_gamma  100.92082
_cell_volume       406.07056
_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 0.89927 0.89927 0.16619 1.00000
  Tb2 Tb 0.91300 0.58924 0.74447 1.00000
  Tb3 Tb 0.58924 0.91300 0.74447 1.00000
  Tb4 Tb 0.08700 0.41076 0.25553 1.00000
  Tb5 Tb 0.41076 0.08700 0.25553 1.00000
  Tb6 Tb 0.10073 0.10073 0.83381 1.00000
  Bi1 Bi 0.55817 0.55817 0.30535 1.00000
  Bi2 Bi 0.19079 0.80921 0.50000 1.00000
  Bi3 Bi 0.80921 0.19079 0.50000 1.00000
  Bi4 Bi 0.30302 0.69698 0.00000 1.00000
  Bi5 Bi 0.69698 0.30302 0.00000 1.00000
  Bi6 Bi 0.44183 0.44183 0.69465 1.00000
  C1 C 0.85963 0.85963 0.86362 1.00000
  C2 C 0.14037 0.14037 0.13638 1.00000
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