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TbHo2Hg3

Alexandria ALEX

Alex-ID: agm017682792 · Space group: Imma (#74)

Basic Information

Formula
TbHo2Hg3
Alex-ID
agm017682792
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
308.11
ų
Cell a
9.0882
Å
Cell b
9.0882
Å
Cell c
9.0882
Å
α angle
146.45
°
β angle
131.45
°
γ angle
60.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo2Hg3
Tb
2.00 · 16.7%
Ho
4.00 · 33.3%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.4491
eV/atom
Corrected total energy
-35.1332
eV
Raw total energy
-35.1332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
12.5100
Total magnetisation
0.0090
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

TbHo4Hg5 TbHg

Computed at

2024-11-27 01:10:47.610966

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: agm017682792).

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 agm017682792
data_agm017682792
_cell_length_a     9.08823
_cell_length_b     9.08823
_cell_length_c     9.08823
_cell_angle_alpha  146.44559
_cell_angle_beta   131.44820
_cell_angle_gamma  60.31020
_cell_volume       308.10629
_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 0.58273 0.33273 0.25000 1.00000
  Tb2 Tb 0.41727 0.66727 0.75000 1.00000
  Ho1 Ho 0.91622 0.66622 0.25000 1.00000
  Ho2 Ho 0.25110 0.00110 0.25000 1.00000
  Ho3 Ho 0.08378 0.33378 0.75000 1.00000
  Ho4 Ho 0.74890 0.99890 0.75000 1.00000
  Hg1 Hg 0.67191 0.16596 0.50595 1.00000
  Hg2 Hg 0.83999 0.83404 0.00595 1.00000
  Hg3 Hg 0.00000 0.50000 0.50000 1.00000
  Hg4 Hg 0.32809 0.83404 0.49405 1.00000
  Hg5 Hg 0.50000 0.50000 0.00000 1.00000
  Hg6 Hg 0.16001 0.16596 0.99405 1.00000
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