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TbDy(YHg2)2

Alexandria ALEX

Alex-ID: agm033338166 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TbDy(YHg2)2
Alex-ID
agm033338166
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
415.20
ų
Cell a
7.4612
Å
Cell b
7.4612
Å
Cell c
7.4584
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy(YHg2)2
Tb
2.00 · 12.5%
Dy
2.00 · 12.5%
Y
4.00 · 25.0%
Hg
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.4642
eV/atom
Corrected total energy
-54.6398
eV
Raw total energy
-54.6398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8635
Total magnetisation
0.0405
μB

Additional Information

Prototype ID

ABC2D4_888_spg123

Decomposition

TbY5Hg6 TbHg DyHg

Computed at

2024-11-26 14:31:00.795533

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: agm033338166).

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 agm033338166
data_agm033338166
_cell_length_a     7.46116
_cell_length_b     7.46116
_cell_length_c     7.45845
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       415.20337
_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 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Y4 Y 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.74962 0.74962 0.74909 1.00000
  Hg2 Hg 0.74962 0.74962 0.25091 1.00000
  Hg3 Hg 0.25038 0.25038 0.74909 1.00000
  Hg4 Hg 0.25038 0.25038 0.25091 1.00000
  Hg5 Hg 0.25038 0.74962 0.74909 1.00000
  Hg6 Hg 0.74962 0.25038 0.74909 1.00000
  Hg7 Hg 0.25038 0.74962 0.25091 1.00000
  Hg8 Hg 0.74962 0.25038 0.25091 1.00000
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