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Tb3DyHg4

Alexandria ALEX

Alex-ID: agm003551065 · Space group: C2/m (#12)

Basic Information

Formula
Tb3DyHg4
Alex-ID
agm003551065
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.54
ų
Cell a
5.3277
Å
Cell b
5.9964
Å
Cell c
7.6015
Å
α angle
106.65
°
β angle
110.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3DyHg4
Tb
3.00 · 37.5%
Dy
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1914
eV/atom
Formation energy
-0.2597
eV/atom
Corrected total energy
-22.0223
eV
Raw total energy
-22.0223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0537
eV
DOS at Fermi level
6.1122
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C4_366_spg12

Decomposition

DyHg TbHg

Computed at

2022-03-23 04:39:11.014898

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: agm003551065).

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 agm003551065
data_agm003551065
_cell_length_a     5.32766
_cell_length_b     5.99643
_cell_length_c     7.60146
_cell_angle_alpha  106.64686
_cell_angle_beta   110.51403
_cell_angle_gamma  90.00000
_cell_volume       216.54368
_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 0.00000 0.50000 0.00000 1.00000
  Tb2 Tb 0.16901 0.08080 0.33801 1.00000
  Tb3 Tb 0.83099 0.91920 0.66199 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.25996 0.66923 0.51991 1.00000
  Hg2 Hg 0.74004 0.33077 0.48009 1.00000
  Hg3 Hg 0.61146 0.64619 0.22292 1.00000
  Hg4 Hg 0.38854 0.35381 0.77708 1.00000
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