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Tb6In5Hg

Alexandria ALEX

Alex-ID: agm014755095 · Space group: Immm (#71)

Basic Information

Formula
Tb6In5Hg
Alex-ID
agm014755095
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
321.07
ų
Cell a
9.2489
Å
Cell b
9.2489
Å
Cell c
9.2489
Å
α angle
146.44
°
β angle
132.21
°
γ angle
59.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6In5Hg
Tb
6.00 · 50.0%
In
5.00 · 41.7%
Hg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.4551
eV/atom
Corrected total energy
-47.4642
eV
Raw total energy
-47.4642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8736
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Tb6In5Hg

Computed at

2024-11-10 04:09:50.062906

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: agm014755095).

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 agm014755095
data_agm014755095
_cell_length_a     9.24892
_cell_length_b     9.24892
_cell_length_c     9.24892
_cell_angle_alpha  146.43947
_cell_angle_beta   132.20645
_cell_angle_gamma  59.66159
_cell_volume       321.07219
_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 0.41398 0.66555 0.74843 1.00000
  Tb2 Tb 0.91712 0.66555 0.25157 1.00000
  Tb3 Tb 0.24682 0.00000 0.24682 1.00000
  Tb4 Tb 0.75318 0.00000 0.75318 1.00000
  Tb5 Tb 0.08288 0.33445 0.74843 1.00000
  Tb6 Tb 0.58602 0.33445 0.25157 1.00000
  In1 In 0.83290 0.83290 0.00000 1.00000
  In2 In 0.66595 0.16595 0.50000 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
  In4 In 0.33405 0.83405 0.50000 1.00000
  In5 In 0.16710 0.16710 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
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