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Tb6AlHg2

Alexandria ALEX

Alex-ID: agm003483391 · Space group: Immm (#71)

Basic Information

Formula
Tb6AlHg2
Alex-ID
agm003483391
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
512.53
ų
Cell a
8.7327
Å
Cell b
8.7327
Å
Cell c
8.7327
Å
α angle
109.77
°
β angle
110.19
°
γ angle
108.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6AlHg2
Tb
12.00 · 66.7%
Al
2.00 · 11.1%
Hg
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-0.2404
eV/atom
Corrected total energy
-68.8499
eV
Raw total energy
-68.8499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.5346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Tb2Al Tb2Hg

Computed at

2022-04-21 11:12:57.168849

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: agm003483391).

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 agm003483391
data_agm003483391
_cell_length_a     8.73270
_cell_length_b     8.73270
_cell_length_c     8.73270
_cell_angle_alpha  109.76844
_cell_angle_beta   110.18892
_cell_angle_gamma  108.46128
_cell_volume       512.52675
_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
  Tb1 Tb 0.56039 0.73623 0.82416 1.00000
  Tb2 Tb 0.43961 0.26377 0.17584 1.00000
  Tb3 Tb 0.08792 0.26377 0.82416 1.00000
  Tb4 Tb 0.91208 0.73623 0.17584 1.00000
  Tb5 Tb 0.80496 0.74615 0.55110 1.00000
  Tb6 Tb 0.19504 0.25385 0.44890 1.00000
  Tb7 Tb 0.19504 0.74615 0.94119 1.00000
  Tb8 Tb 0.80496 0.25385 0.05881 1.00000
  Tb9 Tb 0.73069 0.40308 0.67239 1.00000
  Tb10 Tb 0.26931 0.59692 0.32761 1.00000
  Tb11 Tb 0.26931 0.94170 0.67239 1.00000
  Tb12 Tb 0.73069 0.05830 0.32761 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.35805 0.85805 1.00000
  Hg2 Hg 0.50000 0.64195 0.14195 1.00000
  Hg3 Hg 0.64936 0.00000 0.64936 1.00000
  Hg4 Hg 0.35064 1.00000 0.35064 1.00000
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