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Tb2GaHg4

Alexandria ALEX

Alex-ID: agm006012289 · Space group: R-3m (#166)

Basic Information

Formula
Tb2GaHg4
Alex-ID
agm006012289
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
169.86
ų
Cell a
5.1776
Å
Cell b
5.1776
Å
Cell c
7.9038
Å
α angle
70.88
°
β angle
70.88
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2GaHg4
Tb
2.00 · 28.6%
Hg
4.00 · 57.1%
Ga
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1082
eV/atom
Formation energy
-0.2916
eV/atom
Corrected total energy
-15.7790
eV
Raw total energy
-15.7790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_27_spg166

Decomposition

TbHg2 TbHg3 TbGa2

Computed at

2023-09-24 20:19:54

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: agm006012289).

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 agm006012289
data_agm006012289
_cell_length_a     5.17759
_cell_length_b     5.17760
_cell_length_c     7.90376
_cell_angle_alpha  70.87934
_cell_angle_beta   70.87932
_cell_angle_gamma  59.99919
_cell_volume       169.86049
_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 0.71971 0.71971 0.84088 1.00000
  Tb2 Tb 0.28029 0.28029 0.15912 1.00000
  Hg1 Hg 0.86476 0.86476 0.40572 1.00000
  Hg2 Hg 0.13524 0.13524 0.59428 1.00000
  Hg3 Hg 0.57421 0.57421 0.27732 1.00000
  Hg4 Hg 0.42579 0.42579 0.72268 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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