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ThHg8

Alexandria ALEX

Alex-ID: agm005548464 · Space group: I4/mmm (#139)

Basic Information

Formula
ThHg8
Alex-ID
agm005548464
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
228.29
ų
Cell a
4.4309
Å
Cell b
7.5120
Å
Cell c
7.5120
Å
α angle
85.01
°
β angle
72.85
°
γ angle
72.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThHg8
Th
1.00 · 11.1%
Hg
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-0.0395
eV/atom
Corrected total energy
-10.6656
eV
Raw total energy
-10.6656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

ThHg3 Hg

Computed at

2023-05-29 11:21:30.766925

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: agm005548464).

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 agm005548464
data_agm005548464
_cell_length_a     4.43090
_cell_length_b     7.51199
_cell_length_c     7.51199
_cell_angle_alpha  85.01017
_cell_angle_beta   72.84715
_cell_angle_gamma  72.84714
_cell_volume       228.28792
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.66959 1.00000 0.66081 1.00000
  Hg2 Hg 0.33040 0.00000 0.33919 1.00000
  Hg3 Hg 1.00000 0.33504 0.66496 1.00000
  Hg4 Hg 0.33041 0.33919 0.00000 1.00000
  Hg5 Hg 0.66496 0.33504 0.33504 1.00000
  Hg6 Hg 0.66960 0.66081 1.00000 1.00000
  Hg7 Hg 0.00000 0.66496 0.33504 1.00000
  Hg8 Hg 0.33504 0.66496 0.66496 1.00000
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