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Tb7HgI12

Alexandria ALEX

Alex-ID: agm005808362 · Space group: R-3 (#148)

Basic Information

Formula
Tb7HgI12
Alex-ID
agm005808362
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
759.91
ų
Cell a
9.7987
Å
Cell b
9.7987
Å
Cell c
9.7987
Å
α angle
108.05
°
β angle
108.05
°
γ angle
108.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7HgI12
Tb
7.00 · 35.0%
Hg
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
-1.1486
eV/atom
Corrected total energy
-74.3606
eV
Raw total energy
-74.3606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8988
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

Tb2Hg Tb TbI3

Computed at

2023-07-15 19:20:52.774245

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: agm005808362).

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 agm005808362
data_agm005808362
_cell_length_a     9.79865
_cell_length_b     9.79865
_cell_length_c     9.79866
_cell_angle_alpha  108.05182
_cell_angle_beta   108.05182
_cell_angle_gamma  108.05182
_cell_volume       759.91003
_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 0.95615 0.67262 0.88520 1.00000
  Tb2 Tb 0.32738 0.11480 0.04385 1.00000
  Tb3 Tb 0.11480 0.04385 0.32738 1.00000
  Tb4 Tb 0.50000 0.50000 0.50000 1.00000
  Tb5 Tb 0.88520 0.95615 0.67262 1.00000
  Tb6 Tb 0.67262 0.88520 0.95615 1.00000
  Tb7 Tb 0.04385 0.32738 0.11480 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92278 0.31211 0.77323 1.00000
  I2 I 0.68789 0.22677 0.07722 1.00000
  I3 I 0.47559 0.15634 0.39481 1.00000
  I4 I 0.84366 0.60519 0.52441 1.00000
  I5 I 0.22677 0.07722 0.68789 1.00000
  I6 I 0.60519 0.52441 0.84366 1.00000
  I7 I 0.39481 0.47559 0.15634 1.00000
  I8 I 0.77323 0.92278 0.31211 1.00000
  I9 I 0.15634 0.39481 0.47559 1.00000
  I10 I 0.52441 0.84366 0.60519 1.00000
  I11 I 0.31211 0.77323 0.92278 1.00000
  I12 I 0.07722 0.68789 0.22677 1.00000
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