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Tb2Zn3Hg

Alexandria ALEX

Alex-ID: agm033554635 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Tb2Zn3Hg
Alex-ID
agm033554635
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
245.93
ų
Cell a
5.6523
Å
Cell b
5.6523
Å
Cell c
8.8886
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Zn3Hg
Tb
4.00 · 33.3%
Zn
6.00 · 50.0%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-0.3046
eV/atom
Corrected total energy
-30.5759
eV
Raw total energy
-30.5759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
8.0118
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C3_2240_spg63

Decomposition

TbZn3 Tb3Hg4 TbZn2

Computed at

2025-04-14 14:59:48

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: agm033554635).

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 agm033554635
data_agm033554635
_cell_length_a     5.65227
_cell_length_b     5.65227
_cell_length_c     8.88859
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       245.92830
_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 0.66667 0.33333 0.44029 1.00000
  Tb2 Tb 0.33333 0.66667 0.55971 1.00000
  Tb3 Tb 0.33333 0.66667 0.94029 1.00000
  Tb4 Tb 0.66667 0.33333 0.05971 1.00000
  Zn1 Zn 0.17508 0.35016 0.25000 1.00000
  Zn2 Zn 0.35016 0.17508 0.75000 1.00000
  Zn3 Zn 0.82492 0.64984 0.75000 1.00000
  Zn4 Zn 0.17508 0.82492 0.25000 1.00000
  Zn5 Zn 0.82492 0.17508 0.75000 1.00000
  Zn6 Zn 0.64984 0.82492 0.25000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
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