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Tb10(HgTe)3

Alexandria ALEX

Alex-ID: agm005669976 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Tb10(HgTe)3
Alex-ID
agm005669976
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
449.20
ų
Cell a
6.4857
Å
Cell b
8.9429
Å
Cell c
8.9429
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb10(HgTe)3
Tb
10.00 · 62.5%
Hg
3.00 · 18.8%
Te
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-0.6610
eV/atom
Corrected total energy
-67.4067
eV
Raw total energy
-67.4067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
17.2806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Tb3Te2 Tb2Hg TbTe

Computed at

2023-06-19 15:12:20.474634

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: agm005669976).

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 agm005669976
data_agm005669976
_cell_length_a     6.48573
_cell_length_b     8.94285
_cell_length_c     8.94285
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       449.20197
_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 0.25144 0.66667 0.33333 1.00000
  Tb2 Tb 0.25144 0.33333 0.66667 1.00000
  Tb3 Tb 0.74856 0.33333 0.66667 1.00000
  Tb4 Tb 0.74856 0.66667 0.33333 1.00000
  Tb5 Tb 0.50000 0.00000 0.76373 1.00000
  Tb6 Tb 0.50000 0.76373 1.00000 1.00000
  Tb7 Tb 0.50000 0.23627 0.23627 1.00000
  Tb8 Tb 0.00000 0.00000 0.24143 1.00000
  Tb9 Tb 0.00000 0.24143 0.00000 1.00000
  Tb10 Tb 0.00000 0.75857 0.75857 1.00000
  Hg1 Hg 0.50000 0.00000 0.39145 1.00000
  Hg2 Hg 0.50000 0.39145 0.00000 1.00000
  Hg3 Hg 0.50000 0.60855 0.60855 1.00000
  Te1 Te 0.00000 0.00000 0.60878 1.00000
  Te2 Te 0.00000 0.60878 1.00000 1.00000
  Te3 Te 0.00000 0.39122 0.39122 1.00000
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