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TbDy2TmHg4

Alexandria ALEX

Alex-ID: agm024163317 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TbDy2TmHg4
Alex-ID
agm024163317
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.90
ų
Cell a
9.0922
Å
Cell b
9.0922
Å
Cell c
9.0922
Å
α angle
33.59
°
β angle
33.59
°
γ angle
33.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy2TmHg4
Tb
1.00 · 12.5%
Dy
2.00 · 25.0%
Tm
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.4445
eV/atom
Corrected total energy
-23.3109
eV
Raw total energy
-23.3109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.2368
Total magnetisation
0.0028
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

TbTm4Hg5 DyHg TbHg

Computed at

2024-11-09 04:34:02.394823

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: agm024163317).

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 agm024163317
data_agm024163317
_cell_length_a     9.09216
_cell_length_b     9.09216
_cell_length_c     9.09216
_cell_angle_alpha  33.58707
_cell_angle_beta   33.58707
_cell_angle_gamma  33.58707
_cell_volume       204.89687
_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 0.00000 0.00000 1.00000
  Dy1 Dy 0.75064 0.75064 0.75064 1.00000
  Dy2 Dy 0.24936 0.24936 0.24936 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.12572 0.12572 0.12572 1.00000
  Hg2 Hg 0.37579 0.37579 0.37579 1.00000
  Hg3 Hg 0.87428 0.87428 0.87428 1.00000
  Hg4 Hg 0.62421 0.62421 0.62421 1.00000
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