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Tm6Si2Hg

Alexandria ALEX

Alex-ID: agm005696507 · Space group: Immm (#71)

Basic Information

Formula
Tm6Si2Hg
Alex-ID
agm005696507
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
447.43
ų
Cell a
8.3541
Å
Cell b
8.3541
Å
Cell c
8.3541
Å
α angle
105.77
°
β angle
111.46
°
γ angle
111.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Si2Hg
Tm
12.00 · 66.7%
Si
4.00 · 22.2%
Hg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-0.5164
eV/atom
Corrected total energy
-85.3674
eV
Raw total energy
-85.3674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
13.6455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Tm2Hg Tm5Si3 Tm

Computed at

2023-07-09 13:45:31.243484

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: agm005696507).

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 agm005696507
data_agm005696507
_cell_length_a     8.35409
_cell_length_b     8.35409
_cell_length_c     8.35409
_cell_angle_alpha  105.76940
_cell_angle_beta   111.45517
_cell_angle_gamma  111.25138
_cell_volume       447.42911
_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
  Tm1 Tm 0.45419 0.27274 0.18145 1.00000
  Tm2 Tm 0.54581 0.72726 0.81855 1.00000
  Tm3 Tm 0.90871 0.72726 0.18145 1.00000
  Tm4 Tm 0.09129 0.27274 0.81855 1.00000
  Tm5 Tm 0.20017 0.75336 0.95352 1.00000
  Tm6 Tm 0.79983 0.24664 0.04648 1.00000
  Tm7 Tm 0.79983 0.75336 0.55319 1.00000
  Tm8 Tm 0.20017 0.24664 0.44681 1.00000
  Tm9 Tm 0.29588 0.97269 0.67682 1.00000
  Tm10 Tm 0.70412 0.02731 0.32318 1.00000
  Tm11 Tm 0.70412 0.38094 0.67682 1.00000
  Tm12 Tm 0.29588 0.61906 0.32318 1.00000
  Si1 Si 0.50000 0.38142 0.88142 1.00000
  Si2 Si 0.50000 0.61858 0.11858 1.00000
  Si3 Si 0.36014 0.00000 0.36014 1.00000
  Si4 Si 0.63986 1.00000 0.63986 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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