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Tb2Bi

Alexandria ALEX

Alex-ID: agm008106988 · Space group: Pnma (#62)

Basic Information

Formula
Tb2Bi
Alex-ID
agm008106988
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
352.26
ų
Cell a
4.9479
Å
Cell b
6.8242
Å
Cell c
10.4324
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Bi
Tb
8.00 · 66.7%
Bi
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
-0.5493
eV/atom
Corrected total energy
-59.1737
eV
Raw total energy
-59.1737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
13.1570
Total magnetisation
0.0150
μB

Additional Information

Prototype ID

AB2_6593_spg62

Decomposition

Tb5Bi3 Tb

Computed at

2024-03-08 07:31:36.634066

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: agm008106988).

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 agm008106988
data_agm008106988
_cell_length_a     4.94795
_cell_length_b     6.82418
_cell_length_c     10.43245
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       352.25889
_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 0.25000 0.09094 0.78458 1.00000
  Tb2 Tb 0.75000 0.40906 0.28458 1.00000
  Tb3 Tb 0.25000 0.59094 0.71542 1.00000
  Tb4 Tb 0.75000 0.90906 0.21542 1.00000
  Tb5 Tb 0.25000 0.15763 0.44751 1.00000
  Tb6 Tb 0.75000 0.34237 0.94751 1.00000
  Tb7 Tb 0.25000 0.65763 0.05249 1.00000
  Tb8 Tb 0.75000 0.84237 0.55249 1.00000
  Bi1 Bi 0.25000 0.67694 0.37767 1.00000
  Bi2 Bi 0.75000 0.82306 0.87767 1.00000
  Bi3 Bi 0.25000 0.17694 0.12233 1.00000
  Bi4 Bi 0.75000 0.32306 0.62233 1.00000
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