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Th6Fe2Hg

Alexandria ALEX

Alex-ID: agm005707568 · Space group: Immm (#71)

Basic Information

Formula
Th6Fe2Hg
Alex-ID
agm005707568
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
479.47
ų
Cell a
8.5620
Å
Cell b
8.5620
Å
Cell c
8.5620
Å
α angle
105.09
°
β angle
108.56
°
γ angle
114.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6Fe2Hg
Th
12.00 · 66.7%
Fe
4.00 · 22.2%
Hg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0875
eV/atom
Formation energy
-0.0496
eV/atom
Corrected total energy
-124.5332
eV
Raw total energy
-124.5332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
23.4145
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Th2FeHg Th6FeHg2 Th7Fe3

Computed at

2023-07-07 01:45:29.283014

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: agm005707568).

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 agm005707568
data_agm005707568
_cell_length_a     8.56205
_cell_length_b     8.56204
_cell_length_c     8.56204
_cell_angle_alpha  105.08777
_cell_angle_beta   108.56220
_cell_angle_gamma  114.92093
_cell_volume       479.47173
_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 0.52300 0.70145 0.82155 1.00000
  Th2 Th 0.47700 0.29855 0.17845 1.00000
  Th3 Th 0.12010 0.29855 0.82155 1.00000
  Th4 Th 0.87990 0.70145 0.17845 1.00000
  Th5 Th 0.79093 0.76944 0.56037 1.00000
  Th6 Th 0.20907 0.23056 0.43963 1.00000
  Th7 Th 0.20907 0.76944 0.97851 1.00000
  Th8 Th 0.79093 0.23056 0.02149 1.00000
  Th9 Th 0.69139 0.36339 0.67200 1.00000
  Th10 Th 0.30861 0.63661 0.32800 1.00000
  Th11 Th 0.30861 0.98060 0.67200 1.00000
  Th12 Th 0.69139 0.01940 0.32800 1.00000
  Fe1 Fe 0.50000 0.36790 0.86790 1.00000
  Fe2 Fe 0.50000 0.63210 0.13210 1.00000
  Fe3 Fe 0.65079 0.00000 0.65079 1.00000
  Fe4 Fe 0.34921 1.00000 0.34921 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
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