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TbHo6Hg

Alexandria ALEX

Alex-ID: agm003769780 · Space group: R-3 (#148)

Basic Information

Formula
TbHo6Hg
Alex-ID
agm003769780
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
242.73
ų
Cell a
9.2101
Å
Cell b
8.4828
Å
Cell c
6.2607
Å
α angle
47.37
°
β angle
42.63
°
γ angle
57.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo6Hg
Tb
1.00 · 12.5%
Ho
6.00 · 75.0%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1353
eV/atom
Formation energy
0.0043
eV/atom
Corrected total energy
-32.4303
eV
Raw total energy
-32.4303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_251_spg166

Decomposition

Tb2Ho7 TbHo8 Ho2Hg

Computed at

2022-04-20 07:18:52.745989

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: agm003769780).

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 agm003769780
data_agm003769780
_cell_length_a     9.21008
_cell_length_b     8.48277
_cell_length_c     6.26072
_cell_angle_alpha  47.37481
_cell_angle_beta   42.62719
_cell_angle_gamma  57.08169
_cell_volume       242.73148
_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 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.04089 0.44093 0.75856 1.00000
  Ho2 Ho 0.75970 0.95922 0.72177 1.00000
  Ho3 Ho 0.55928 0.24042 0.15947 1.00000
  Ho4 Ho 0.24030 0.04078 0.27823 1.00000
  Ho5 Ho 0.95911 0.55907 0.24144 1.00000
  Ho6 Ho 0.44072 0.75958 0.84053 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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