Navigation

HEAS Data Platform · Materials Science Database

Tb6BiC2

Alexandria ALEX

Alex-ID: agm003500540 · Space group: C2/m (#12)

Basic Information

Formula
Tb6BiC2
Alex-ID
agm003500540
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.79
ų
Cell a
4.9194
Å
Cell b
7.0790
Å
Cell c
7.8777
Å
α angle
72.67
°
β angle
71.81
°
γ angle
69.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6BiC2
Tb
6.00 · 66.7%
Bi
1.00 · 11.1%
C
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1946
eV/atom
Formation energy
-0.1960
eV/atom
Corrected total energy
-51.8864
eV
Raw total energy
-51.8864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.7187
Total magnetisation
0.0032
μB

Additional Information

Prototype ID

AB2C6_787_spg12

Decomposition

Tb3BiC Tb Tb2C

Computed at

2022-02-23 16:36:45.628789

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: agm003500540).

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 agm003500540
data_agm003500540
_cell_length_a     4.91940
_cell_length_b     7.07898
_cell_length_c     7.87767
_cell_angle_alpha  72.66827
_cell_angle_beta   71.80590
_cell_angle_gamma  69.66766
_cell_volume       238.79239
_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 0.69390 0.67738 0.93482 1.00000
  Tb2 Tb 0.30610 0.32262 0.06518 1.00000
  Tb3 Tb 0.96529 0.87790 0.19152 1.00000
  Tb4 Tb 0.33018 0.75680 0.58284 1.00000
  Tb5 Tb 0.03471 0.12210 0.80848 1.00000
  Tb6 Tb 0.66982 0.24320 0.41716 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  C1 C 0.17916 0.73358 0.90810 1.00000
  C2 C 0.82084 0.26642 0.09190 1.00000
Get direct link