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Tb3TlHg3

Alexandria ALEX

Alex-ID: agm005992949 · Space group: C2/m (#12)

Basic Information

Formula
Tb3TlHg3
Alex-ID
agm005992949
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.30
ų
Cell a
7.1931
Å
Cell b
7.1931
Å
Cell c
7.4680
Å
α angle
89.66
°
β angle
89.66
°
γ angle
91.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3TlHg3
Tb
6.00 · 42.9%
Tl
2.00 · 14.3%
Hg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1192
eV/atom
Formation energy
-0.2887
eV/atom
Corrected total energy
-38.7333
eV
Raw total energy
-38.7333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0489
eV
DOS at Fermi level
9.6192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Tb3Hg4 Tb3Tl5 TbHg

Computed at

2023-08-07 21:47:02.294291

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: agm005992949).

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 agm005992949
data_agm005992949
_cell_length_a     7.19312
_cell_length_b     7.19312
_cell_length_c     7.46798
_cell_angle_alpha  89.65563
_cell_angle_beta   89.65563
_cell_angle_gamma  91.19314
_cell_volume       386.30317
_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 0.05827 0.05827 0.74612 1.00000
  Tb2 Tb 0.45390 0.04378 0.25414 1.00000
  Tb3 Tb 0.04378 0.45390 0.25414 1.00000
  Tb4 Tb 0.54610 0.95622 0.74586 1.00000
  Tb5 Tb 0.95622 0.54610 0.74586 1.00000
  Tb6 Tb 0.94173 0.94173 0.25388 1.00000
  Tl1 Tl 0.33492 0.33492 0.95702 1.00000
  Tl2 Tl 0.66508 0.66508 0.04298 1.00000
  Hg1 Hg 0.33263 0.33263 0.54463 1.00000
  Hg2 Hg 0.24452 0.75548 0.50000 1.00000
  Hg3 Hg 0.75548 0.24452 0.50000 1.00000
  Hg4 Hg 0.23583 0.76417 0.00000 1.00000
  Hg5 Hg 0.76417 0.23583 1.00000 1.00000
  Hg6 Hg 0.66737 0.66737 0.45537 1.00000
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