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Tb3Tl2Hg3

Alexandria ALEX

Alex-ID: agm003327166 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Tb3Tl2Hg3
Alex-ID
agm003327166
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
453.00
ų
Cell a
6.3434
Å
Cell b
9.0808
Å
Cell c
9.0808
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Tl2Hg3
Tb
6.00 · 37.5%
Tl
4.00 · 25.0%
Hg
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1187
eV/atom
Formation energy
-0.2563
eV/atom
Corrected total energy
-43.5253
eV
Raw total energy
-43.5253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

Tb3Hg4 Tb3Tl5 TbTl3

Computed at

2022-01-23 01:46:57.446586

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: agm003327166).

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 agm003327166
data_agm003327166
_cell_length_a     6.34345
_cell_length_b     9.08075
_cell_length_c     9.08075
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       453.00163
_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 0.75000 0.32653 0.00000 1.00000
  Tb2 Tb 0.75000 0.67347 0.67347 1.00000
  Tb3 Tb 0.75000 0.00000 0.32653 1.00000
  Tb4 Tb 0.25000 0.67347 0.00000 1.00000
  Tb5 Tb 0.25000 0.32653 0.32653 1.00000
  Tb6 Tb 0.25000 0.00000 0.67347 1.00000
  Tl1 Tl 0.00000 0.33333 0.66667 1.00000
  Tl2 Tl 0.50000 0.66667 0.33333 1.00000
  Tl3 Tl 0.00000 0.66667 0.33333 1.00000
  Tl4 Tl 0.50000 0.33333 0.66667 1.00000
  Hg1 Hg 0.75000 0.67211 0.00000 1.00000
  Hg2 Hg 0.75000 0.32789 0.32789 1.00000
  Hg3 Hg 0.75000 0.00000 0.67211 1.00000
  Hg4 Hg 0.25000 0.32789 0.00000 1.00000
  Hg5 Hg 0.25000 0.67211 0.67211 1.00000
  Hg6 Hg 0.25000 0.00000 0.32789 1.00000
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