Navigation

HEAS Data Platform · Materials Science Database

Tb4InHg3

Alexandria ALEX

Alex-ID: agm017259801 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb4InHg3
Alex-ID
agm017259801
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
211.16
ų
Cell a
8.4233
Å
Cell b
8.4233
Å
Cell c
8.4233
Å
α angle
143.40
°
β angle
143.40
°
γ angle
52.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4InHg3
Tb
4.00 · 50.0%
In
1.00 · 12.5%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.4496
eV/atom
Corrected total energy
-25.9785
eV
Raw total energy
-25.9785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
9.0986
Total magnetisation
0.2660
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Tb2InHg TbHg

Computed at

2024-12-08 13:26:39

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: agm017259801).

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 agm017259801
data_agm017259801
_cell_length_a     8.42330
_cell_length_b     8.42330
_cell_length_c     8.42330
_cell_angle_alpha  143.40157
_cell_angle_beta   143.40157
_cell_angle_gamma  52.72310
_cell_volume       211.16493
_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 0.37370 0.87370 0.50000 1.00000
  Tb2 Tb 0.62630 0.12630 0.50000 1.00000
  Tb3 Tb 0.12630 0.62630 0.50000 1.00000
  Tb4 Tb 0.87370 0.37370 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.25062 0.25062 0.00000 1.00000
  Hg3 Hg 0.74938 0.74938 0.00000 1.00000
Get direct link