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TbIn5Hg8

Alexandria ALEX

Alex-ID: agm006116789 · Space group: C2 (#5)

Basic Information

Formula
TbIn5Hg8
Alex-ID
agm006116789
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
384.93
ų
Cell a
8.0539
Å
Cell b
8.0539
Å
Cell c
8.1968
Å
α angle
91.88
°
β angle
117.61
°
γ angle
119.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbIn5Hg8
Tb
1.00 · 7.1%
In
5.00 · 35.7%
Hg
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0880
eV/atom
Formation energy
-0.0277
eV/atom
Corrected total energy
-21.7556
eV
Raw total energy
-21.7556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0630
eV
DOS at Fermi level
6.2919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_159_spg5

Decomposition

TbIn3 Hg In

Computed at

2023-08-11 10:45:38.873596

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: agm006116789).

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 agm006116789
data_agm006116789
_cell_length_a     8.05392
_cell_length_b     8.05392
_cell_length_c     8.19685
_cell_angle_alpha  91.87977
_cell_angle_beta   117.61162
_cell_angle_gamma  119.66410
_cell_volume       384.92726
_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 0.32061 0.82061 0.50000 1.00000
  In1 In 0.90599 0.15488 0.79882 1.00000
  In2 In 0.67541 0.68312 0.65808 1.00000
  In3 In 0.35607 0.10718 0.20118 1.00000
  In4 In 0.45421 0.45421 1.00000 1.00000
  In5 In 0.02504 0.01733 0.34192 1.00000
  Hg1 Hg 0.93132 0.62980 0.06055 1.00000
  Hg2 Hg 0.19061 0.42270 0.22161 1.00000
  Hg3 Hg 0.60256 0.90133 0.31982 1.00000
  Hg4 Hg 0.11677 0.39450 0.57493 1.00000
  Hg5 Hg 0.81957 0.54183 0.42507 1.00000
  Hg6 Hg 0.20109 0.96900 0.77839 1.00000
  Hg7 Hg 0.56926 0.87077 0.93945 1.00000
  Hg8 Hg 0.58151 0.28274 0.68018 1.00000
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