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Tb4InHg2Au

Alexandria ALEX

Alex-ID: agm004804401 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb4InHg2Au
Alex-ID
agm004804401
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
205.27
ų
Cell a
5.2635
Å
Cell b
5.2635
Å
Cell c
9.0789
Å
α angle
73.15
°
β angle
73.15
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4InHg2Au
Tb
4.00 · 50.0%
In
1.00 · 12.5%
Hg
2.00 · 25.0%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.5438
eV/atom
Corrected total energy
-29.6484
eV
Raw total energy
-29.6484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Tb2InHg TbHg TbAu

Computed at

2023-01-22 00:51:50.146168

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: agm004804401).

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 agm004804401
data_agm004804401
_cell_length_a     5.26354
_cell_length_b     5.26354
_cell_length_c     9.07888
_cell_angle_alpha  73.14932
_cell_angle_beta   73.14932
_cell_angle_gamma  60.00000
_cell_volume       205.26567
_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 0.38064 0.38064 0.85808 1.00000
  Tb2 Tb 0.87035 0.87035 0.38895 1.00000
  Tb3 Tb 0.12965 0.12965 0.61105 1.00000
  Tb4 Tb 0.61936 0.61936 0.14192 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.74467 0.74467 0.76600 1.00000
  Hg2 Hg 0.25533 0.25533 0.23400 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
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