Navigation

HEAS Data Platform · Materials Science Database

Tb2ThHg8

Alexandria ALEX

Alex-ID: agm005993304 · Space group: Immm (#71)

Basic Information

Formula
Tb2ThHg8
Alex-ID
agm005993304
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
281.40
ų
Cell a
5.1165
Å
Cell b
7.4735
Å
Cell c
8.6409
Å
α angle
115.62
°
β angle
107.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ThHg8
Tb
2.00 · 18.2%
Th
1.00 · 9.1%
Hg
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
-0.2144
eV/atom
Corrected total energy
-21.9332
eV
Raw total energy
-21.9332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0290
eV
DOS at Fermi level
5.3442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

TbHg2 ThHg3 TbHg3

Computed at

2023-10-01 08:17:49

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: agm005993304).

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 agm005993304
data_agm005993304
_cell_length_a     5.11651
_cell_length_b     7.47346
_cell_length_c     8.64090
_cell_angle_alpha  115.62210
_cell_angle_beta   107.22133
_cell_angle_gamma  90.00000
_cell_volume       281.40235
_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 0.19066 0.69066 0.38131 1.00000
  Tb2 Tb 0.80934 0.30934 0.61869 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.65149 0.86322 0.30299 1.00000
  Hg2 Hg 0.34851 0.56022 0.69702 1.00000
  Hg3 Hg 0.15793 0.15788 0.31586 1.00000
  Hg4 Hg 0.00001 0.29284 0.00003 1.00000
  Hg5 Hg 0.84207 0.84212 0.68414 1.00000
  Hg6 Hg 0.65149 0.43978 0.30298 1.00000
  Hg7 Hg 0.34851 0.13678 0.69701 1.00000
  Hg8 Hg 0.99999 0.70716 0.99997 1.00000
Get direct link