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Tb4In2Hg

Alexandria ALEX

Alex-ID: agm005993759 · Space group: R-3m (#166)

Basic Information

Formula
Tb4In2Hg
Alex-ID
agm005993759
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
205.81
ų
Cell a
5.2729
Å
Cell b
5.2729
Å
Cell c
9.0735
Å
α angle
73.11
°
β angle
73.11
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4In2Hg
Tb
4.00 · 57.1%
Hg
1.00 · 14.3%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-0.3031
eV/atom
Corrected total energy
-26.5512
eV
Raw total energy
-26.5512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Tb5In3Hg Tb2In TbHg

Computed at

2023-09-29 23:30:36

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: agm005993759).

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 agm005993759
data_agm005993759
_cell_length_a     5.27294
_cell_length_b     5.27294
_cell_length_c     9.07347
_cell_angle_alpha  73.10799
_cell_angle_beta   73.10798
_cell_angle_gamma  59.99999
_cell_volume       205.81418
_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 0.87281 0.87281 0.38157 1.00000
  Tb2 Tb 0.12719 0.12719 0.61843 1.00000
  Tb3 Tb 0.62115 0.62115 0.13654 1.00000
  Tb4 Tb 0.37885 0.37885 0.86346 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  In1 In 0.75034 0.75034 0.74899 1.00000
  In2 In 0.24966 0.24966 0.25101 1.00000
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