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TbHgPb

Alexandria ALEX

Alex-ID: agm015682803 · Space group: Amm2 (#38)

Basic Information

Formula
TbHgPb
Alex-ID
agm015682803
Elements
3
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
160.09
ų
Cell a
7.6497
Å
Cell b
7.6497
Å
Cell c
4.6905
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHgPb
Tb
2.00 · 33.3%
Hg
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-0.3726
eV/atom
Corrected total energy
-19.6390
eV
Raw total energy
-19.6390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
3.6452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_620_spg8

Decomposition

TbHgPb

Computed at

2025-04-15 03:11:19

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: agm015682803).

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 agm015682803
data_agm015682803
_cell_length_a     7.64966
_cell_length_b     7.64966
_cell_length_c     4.69050
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.31962
_cell_volume       160.09126
_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 0.34075 0.65925 0.00000 1.00000
  Tb2 Tb 0.03655 0.96345 0.00000 1.00000
  Hg1 Hg 0.19035 0.80965 0.50000 1.00000
  Hg2 Hg 0.51908 0.48092 0.50000 1.00000
  Pb1 Pb 0.68155 0.31845 0.00000 1.00000
  Pb2 Pb 0.87171 0.12829 0.50000 1.00000
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