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Tb3In2Hg

Alexandria ALEX

Alex-ID: agm034928059 · Space group: P-3m1 (#164)

Basic Information

Formula
Tb3In2Hg
Alex-ID
agm034928059
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
320.55
ų
Cell a
5.3326
Å
Cell b
5.3326
Å
Cell c
13.0165
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3In2Hg
Tb
6.00 · 50.0%
In
4.00 · 33.3%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.4526
eV/atom
Corrected total energy
-45.0258
eV
Raw total energy
-45.0258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5056
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C3_2307_spg63

Decomposition

Tb2InHg Tb6In5Hg

Computed at

2025-04-14 01:35:05

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: agm034928059).

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 agm034928059
data_agm034928059
_cell_length_a     5.33255
_cell_length_b     5.33255
_cell_length_c     13.01646
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       320.54838
_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 0.33333 0.66667 0.41700 1.00000
  Tb2 Tb 0.66667 0.33333 0.08510 1.00000
  Tb3 Tb 0.00000 0.00000 0.74821 1.00000
  Tb4 Tb 0.00000 0.00000 0.25179 1.00000
  Tb5 Tb 0.33333 0.66667 0.91490 1.00000
  Tb6 Tb 0.66667 0.33333 0.58300 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.33333 0.66667 0.16838 1.00000
  In3 In 0.66667 0.33333 0.83162 1.00000
  In4 In 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.33333 0.66667 0.66805 1.00000
  Hg2 Hg 0.66667 0.33333 0.33195 1.00000
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