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ThIn5Hg6

Alexandria ALEX

Alex-ID: agm006115798 · Space group: P2/m (#10)

Basic Information

Formula
ThIn5Hg6
Alex-ID
agm006115798
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
310.56
ų
Cell a
4.9704
Å
Cell b
7.7461
Å
Cell c
8.7253
Å
α angle
89.98
°
β angle
67.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThIn5Hg6
Hg
6.00 · 50.0%
Th
1.00 · 8.3%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0841
eV/atom
Formation energy
-0.0233
eV/atom
Corrected total energy
-23.7157
eV
Raw total energy
-23.7157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_124_spg10

Decomposition

ThIn3 Hg In

Computed at

2023-08-28 07:01:44.192802

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: agm006115798).

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 agm006115798
data_agm006115798
_cell_length_a     4.97042
_cell_length_b     7.74608
_cell_length_c     8.72526
_cell_angle_alpha  89.98410
_cell_angle_beta   67.58636
_cell_angle_gamma  89.99818
_cell_volume       310.55552
_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
  Hg1 Hg 0.79860 0.75786 0.33900 1.00000
  Hg2 Hg 0.79825 0.24135 0.33930 1.00000
  Hg3 Hg 0.50001 0.27122 0.00011 1.00000
  Hg4 Hg 0.49999 0.72878 0.99989 1.00000
  Hg5 Hg 0.20175 0.75865 0.66070 1.00000
  Hg6 Hg 0.20140 0.24214 0.66100 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  In1 In 0.69401 0.50030 0.65539 1.00000
  In2 In 0.30235 0.99970 0.31358 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.69765 0.00030 0.68642 1.00000
  In5 In 0.30599 0.49970 0.34461 1.00000
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