Navigation

HEAS Data Platform · Materials Science Database

Tb8Tl2Hg

Alexandria ALEX

Alex-ID: agm003516622 · Space group: C2/m (#12)

Basic Information

Formula
Tb8Tl2Hg
Alex-ID
agm003516622
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.25
ų
Cell a
5.2319
Å
Cell b
7.0505
Å
Cell c
9.3990
Å
α angle
98.27
°
β angle
106.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Tl2Hg
Tb
8.00 · 72.7%
Tl
2.00 · 18.2%
Hg
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0722
eV/atom
Formation energy
-0.1695
eV/atom
Corrected total energy
-44.0164
eV
Raw total energy
-44.0164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
10.9817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_277_spg12

Decomposition

Tb2Hg Tb5Tl3 Tb

Computed at

2022-03-18 08:29:54.571677

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: agm003516622).

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 agm003516622
data_agm003516622
_cell_length_a     5.23186
_cell_length_b     7.05050
_cell_length_c     9.39899
_cell_angle_alpha  98.26787
_cell_angle_beta   106.15996
_cell_angle_gamma  90.00000
_cell_volume       329.25055
_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 0.41053 0.55715 0.82107 1.00000
  Tb2 Tb 0.66098 0.94134 0.32196 1.00000
  Tb3 Tb 0.81551 0.71945 0.63103 1.00000
  Tb4 Tb 0.97094 0.25546 0.94188 1.00000
  Tb5 Tb 0.18449 0.28055 0.36897 1.00000
  Tb6 Tb 0.33902 0.05866 0.67804 1.00000
  Tb7 Tb 0.58947 0.44285 0.17893 1.00000
  Tb8 Tb 0.02906 0.74454 0.05812 1.00000
  Tl1 Tl 0.79406 0.27449 0.58812 1.00000
  Tl2 Tl 0.20594 0.72551 0.41188 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
Get direct link