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Tb2HoHg3

Alexandria ALEX

Alex-ID: agm048897946 · Space group: P2_1/m (#11)

Basic Information

Formula
Tb2HoHg3
Alex-ID
agm048897946
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
310.84
ų
Cell a
5.2702
Å
Cell b
6.4594
Å
Cell c
9.1310
Å
α angle
89.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2HoHg3
Tb
4.00 · 33.3%
Ho
2.00 · 16.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-0.4503
eV/atom
Corrected total energy
-35.2550
eV
Raw total energy
-35.2550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
12.4655
Total magnetisation
0.5814
μB

Additional Information

Prototype ID

AB2C3_347_spg11

Decomposition

TbHo4Hg5 TbHg

Computed at

2024-11-09 04:25:57.350175

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: agm048897946).

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 agm048897946
data_agm048897946
_cell_length_a     5.27020
_cell_length_b     6.45938
_cell_length_c     9.13103
_cell_angle_alpha  89.94854
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.84010
_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 0.75000 0.99928 0.25047 1.00000
  Tb2 Tb 0.25000 0.00072 0.74953 1.00000
  Tb3 Tb 0.75000 0.33503 0.91645 1.00000
  Tb4 Tb 0.25000 0.66497 0.08355 1.00000
  Ho1 Ho 0.25000 0.33421 0.41695 1.00000
  Ho2 Ho 0.75000 0.66579 0.58305 1.00000
  Hg1 Hg 0.75000 0.16757 0.58210 1.00000
  Hg2 Hg 0.25000 0.16591 0.08465 1.00000
  Hg3 Hg 0.25000 0.50152 0.74733 1.00000
  Hg4 Hg 0.25000 0.83243 0.41790 1.00000
  Hg5 Hg 0.75000 0.49848 0.25267 1.00000
  Hg6 Hg 0.75000 0.83409 0.91535 1.00000
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