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ThMgHg6

Alexandria ALEX

Alex-ID: agm005773847 · Space group: R-3m (#166)

Basic Information

Formula
ThMgHg6
Alex-ID
agm005773847
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
266.73
ų
Cell a
6.2243
Å
Cell b
6.2243
Å
Cell c
8.7244
Å
α angle
69.10
°
β angle
69.10
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMgHg6
Th
1.00 · 12.5%
Mg
1.00 · 12.5%
Hg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4195
eV/atom
Formation energy
0.2734
eV/atom
Corrected total energy
-8.9953
eV
Raw total energy
-8.9953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.3114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_206_spg148

Decomposition

ThHg3 MgHg Hg

Computed at

2023-07-24 23:49:23.068111

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: agm005773847).

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 agm005773847
data_agm005773847
_cell_length_a     6.22433
_cell_length_b     6.22433
_cell_length_c     8.72438
_cell_angle_alpha  69.10105
_cell_angle_beta   69.10105
_cell_angle_gamma  59.99998
_cell_volume       266.73313
_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
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.06886 0.06886 0.31189 1.00000
  Hg2 Hg 0.06886 0.55039 0.31189 1.00000
  Hg3 Hg 0.44961 0.93114 0.68811 1.00000
  Hg4 Hg 0.93114 0.44961 0.68811 1.00000
  Hg5 Hg 0.93114 0.93114 0.68811 1.00000
  Hg6 Hg 0.55039 0.06886 0.31189 1.00000
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