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Li2(TbBi)5

Alexandria ALEX

Alex-ID: agm003374414 · Space group: C2/m (#12)

Basic Information

Formula
Li2(TbBi)5
Alex-ID
agm003374414
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.86
ų
Cell a
4.4358
Å
Cell b
7.7141
Å
Cell c
12.2734
Å
α angle
113.46
°
β angle
90.00
°
γ angle
106.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(TbBi)5
Li
2.00 · 16.7%
Tb
5.00 · 41.7%
Bi
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1439
eV/atom
Formation energy
-0.6246
eV/atom
Corrected total energy
-53.8891
eV
Raw total energy
-53.8891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
4.8116
Total magnetisation
1.4350
μB

Additional Information

Prototype ID

A2B5C5_55_spg12

Decomposition

Tb5Bi3 Li3TbBi2 TbBi

Computed at

2022-02-08 19:20:14.823228

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: agm003374414).

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 agm003374414
data_agm003374414
_cell_length_a     4.43577
_cell_length_b     7.71413
_cell_length_c     12.27340
_cell_angle_alpha  113.45504
_cell_angle_beta   90.00000
_cell_angle_gamma  106.70891
_cell_volume       365.86145
_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
  Li1 Li 0.06971 0.13943 0.79030 1.00000
  Li2 Li 0.93029 0.86057 0.20970 1.00000
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.65633 0.31266 0.02471 1.00000
  Tb3 Tb 0.71600 0.43200 0.33887 1.00000
  Tb4 Tb 0.28400 0.56800 0.66113 1.00000
  Tb5 Tb 0.34367 0.68734 0.97529 1.00000
  Bi1 Bi 0.10543 0.21086 0.41441 1.00000
  Bi2 Bi 0.69343 0.38686 0.78393 1.00000
  Bi3 Bi 0.30657 0.61314 0.21607 1.00000
  Bi4 Bi 0.89457 0.78914 0.58559 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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