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Tb4In2Hg

Alexandria ALEX

Alex-ID: agm003444544 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb4In2Hg
Alex-ID
agm003444544
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
217.32
ų
Cell a
5.7479
Å
Cell b
5.7479
Å
Cell c
7.7322
Å
α angle
111.82
°
β angle
111.82
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.3540
eV/atom
Formation energy
-0.0564
eV/atom
Corrected total energy
-24.8241
eV
Raw total energy
-24.8241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
10.8326
Total magnetisation
0.0147
μB

Additional Information

Prototype ID

AB2C4_929_spg139

Decomposition

Tb5In3Hg Tb2In TbHg

Computed at

2022-02-17 18:44:57.787205

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: agm003444544).

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 agm003444544
data_agm003444544
_cell_length_a     5.74789
_cell_length_b     5.74789
_cell_length_c     7.73221
_cell_angle_alpha  111.81956
_cell_angle_beta   111.81956
_cell_angle_gamma  90.00000
_cell_volume       217.32000
_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 0.75000 0.25000 0.50000 1.00000
  Tb2 Tb 0.25000 0.75000 0.50000 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Tb4 Tb 0.00000 0.50000 0.00000 1.00000
  In1 In 0.62514 0.62514 0.25027 1.00000
  In2 In 0.37486 0.37486 0.74973 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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