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Tb3HgPb2

Alexandria ALEX

Alex-ID: agm032204118 · Space group: Cmmm (#65)

Basic Information

Formula
Tb3HgPb2
Alex-ID
agm032204118
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
330.60
ų
Cell a
8.0292
Å
Cell b
8.0292
Å
Cell c
8.5678
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3HgPb2
Tb
6.00 · 50.0%
Hg
2.00 · 16.7%
Pb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-0.4419
eV/atom
Corrected total energy
-48.6522
eV
Raw total energy
-48.6522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
10.1836
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

Tb5Pb4 Tb3Hg5 TbHgPb

Computed at

2025-04-14 09:34:59

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: agm032204118).

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 agm032204118
data_agm032204118
_cell_length_a     8.02921
_cell_length_b     8.02921
_cell_length_c     8.56784
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.23602
_cell_volume       330.59510
_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 0.33286 0.66714 0.75900 1.00000
  Tb2 Tb 0.00000 0.00000 0.24265 1.00000
  Tb3 Tb 0.66714 0.33286 0.24100 1.00000
  Tb4 Tb 0.33286 0.66714 0.24100 1.00000
  Tb5 Tb 0.66714 0.33286 0.75900 1.00000
  Tb6 Tb 0.00000 0.00000 0.75735 1.00000
  Hg1 Hg 0.82870 0.17130 0.00000 1.00000
  Hg2 Hg 0.17130 0.82870 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.50000 1.00000
  Pb3 Pb 0.83345 0.16655 0.50000 1.00000
  Pb4 Pb 0.16655 0.83345 0.50000 1.00000
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