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TbHg2Bi3

Alexandria ALEX

Alex-ID: agm040778331 · Space group: C2/m (#12)

Basic Information

Formula
TbHg2Bi3
Alex-ID
agm040778331
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.84
ų
Cell a
7.7245
Å
Cell b
7.7245
Å
Cell c
11.1850
Å
α angle
88.09
°
β angle
91.91
°
γ angle
34.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHg2Bi3
Tb
2.00 · 16.7%
Hg
4.00 · 33.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0995
eV/atom
Formation energy
-0.1931
eV/atom
Corrected total energy
-36.3115
eV
Raw total energy
-36.3115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0498
eV
DOS at Fermi level
6.3108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2512_spg10

Decomposition

Bi Hg TbBi

Computed at

2025-04-14 09:28:42

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: agm040778331).

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 agm040778331
data_agm040778331
_cell_length_a     7.72451
_cell_length_b     7.72451
_cell_length_c     11.18498
_cell_angle_alpha  88.08955
_cell_angle_beta   91.91045
_cell_angle_gamma  34.31653
_cell_volume       373.83846
_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 0.65140 0.65140 0.00000 1.00000
  Tb2 Tb 0.34860 0.34860 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.33508 0.33508 0.50000 1.00000
  Hg4 Hg 0.66492 0.66492 0.50000 1.00000
  Bi1 Bi 0.56147 0.43853 0.23217 1.00000
  Bi2 Bi 0.43853 0.56147 0.76783 1.00000
  Bi3 Bi 0.88960 0.77129 0.21851 1.00000
  Bi4 Bi 0.22871 0.11040 0.21851 1.00000
  Bi5 Bi 0.77129 0.88960 0.78149 1.00000
  Bi6 Bi 0.11040 0.22871 0.78149 1.00000
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