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Tb2(HoHg2)3

Alexandria ALEX

Alex-ID: agm003349079 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2(HoHg2)3
Alex-ID
agm003349079
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
341.27
ų
Cell a
5.0697
Å
Cell b
5.0697
Å
Cell c
13.7534
Å
α angle
100.62
°
β angle
100.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(HoHg2)3
Tb
2.00 · 18.2%
Ho
3.00 · 27.3%
Hg
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3689
eV/atom
Formation energy
-0.0690
eV/atom
Corrected total energy
-25.9244
eV
Raw total energy
-25.9244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.2995
Total magnetisation
0.0089
μB

Additional Information

Prototype ID

A2B3C6_167_spg139

Decomposition

Ho3Hg4 Tb3Hg4 HoHg

Computed at

2022-02-02 19:39:07.257451

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: agm003349079).

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 agm003349079
data_agm003349079
_cell_length_a     5.06968
_cell_length_b     5.06968
_cell_length_c     13.75344
_cell_angle_alpha  100.62066
_cell_angle_beta   100.62066
_cell_angle_gamma  90.00000
_cell_volume       341.26730
_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 0.36896 0.36896 0.73792 1.00000
  Tb2 Tb 0.63104 0.63104 0.26208 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.86387 0.86387 0.72773 1.00000
  Ho3 Ho 0.13613 0.13613 0.27227 1.00000
  Hg1 Hg 0.06596 0.56596 0.13193 1.00000
  Hg2 Hg 0.56596 0.06596 0.13193 1.00000
  Hg3 Hg 0.93404 0.43404 0.86807 1.00000
  Hg4 Hg 0.43404 0.93404 0.86807 1.00000
  Hg5 Hg 0.74753 0.74753 0.49507 1.00000
  Hg6 Hg 0.25247 0.25247 0.50493 1.00000
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