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Tb4In2HgAu

Alexandria ALEX

Alex-ID: agm004804400 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb4In2HgAu
Alex-ID
agm004804400
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
208.95
ų
Cell a
5.2902
Å
Cell b
5.2902
Å
Cell c
9.1463
Å
α angle
73.19
°
β angle
73.19
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4In2HgAu
Tb
4.00 · 50.0%
In
2.00 · 25.0%
Hg
1.00 · 12.5%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-0.5235
eV/atom
Corrected total energy
-31.8952
eV
Raw total energy
-31.8952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9465
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Tb2InHg Tb6In5Hg TbAu

Computed at

2022-07-14 08:41:37.955066

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: agm004804400).

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 agm004804400
data_agm004804400
_cell_length_a     5.29022
_cell_length_b     5.29022
_cell_length_c     9.14628
_cell_angle_alpha  73.18988
_cell_angle_beta   73.18988
_cell_angle_gamma  60.00000
_cell_volume       208.95287
_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 0.37855 0.37855 0.86436 1.00000
  Tb2 Tb 0.87192 0.87192 0.38424 1.00000
  Tb3 Tb 0.12808 0.12808 0.61576 1.00000
  Tb4 Tb 0.62145 0.62145 0.13564 1.00000
  In1 In 0.74742 0.74742 0.75774 1.00000
  In2 In 0.25258 0.25258 0.24226 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
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