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Tb2DyErHg4

Alexandria ALEX

Alex-ID: agm035832289 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb2DyErHg4
Alex-ID
agm035832289
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
412.70
ų
Cell a
7.4357
Å
Cell b
7.4357
Å
Cell c
7.4643
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2DyErHg4
Tb
4.00 · 25.0%
Dy
2.00 · 12.5%
Er
2.00 · 12.5%
Hg
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-0.4487
eV/atom
Corrected total energy
-46.9293
eV
Raw total energy
-46.9293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
17.7525
Total magnetisation
0.9334
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

TbEr4Hg5 DyHg TbHg

Computed at

2024-11-03 04:21:07.228892

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: agm035832289).

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 agm035832289
data_agm035832289
_cell_length_a     7.43568
_cell_length_b     7.43568
_cell_length_c     7.46434
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       412.69878
_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 0.50000 0.00000 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tb4 Tb 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.75152 0.75152 0.74569 1.00000
  Hg2 Hg 0.75152 0.75152 0.25431 1.00000
  Hg3 Hg 0.24848 0.24848 0.74569 1.00000
  Hg4 Hg 0.24848 0.24848 0.25431 1.00000
  Hg5 Hg 0.75152 0.24848 0.74569 1.00000
  Hg6 Hg 0.24848 0.75152 0.74569 1.00000
  Hg7 Hg 0.75152 0.24848 0.25431 1.00000
  Hg8 Hg 0.24848 0.75152 0.25431 1.00000
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