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TbDy2YTl4

Alexandria ALEX

Alex-ID: agm034185783 · Space group: P4/mmm (#123)

Basic Information

Formula
TbDy2YTl4
Alex-ID
agm034185783
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
437.13
ų
Cell a
7.5878
Å
Cell b
7.5878
Å
Cell c
7.5924
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy2YTl4
Tb
2.00 · 12.5%
Dy
4.00 · 25.0%
Y
2.00 · 12.5%
Tl
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-0.3559
eV/atom
Corrected total energy
-65.2304
eV
Raw total energy
-65.2304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
11.2454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

Tb3YTl4 TbDy2Tl3 Dy2YTl3

Computed at

2025-01-25 10:32:27

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: agm034185783).

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 agm034185783
data_agm034185783
_cell_length_a     7.58782
_cell_length_b     7.58782
_cell_length_c     7.59244
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       437.13480
_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 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Dy4 Dy 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.25069 0.25069 0.24972 1.00000
  Tl2 Tl 0.25069 0.25069 0.75028 1.00000
  Tl3 Tl 0.74931 0.74931 0.24972 1.00000
  Tl4 Tl 0.74931 0.74931 0.75028 1.00000
  Tl5 Tl 0.74931 0.25069 0.24972 1.00000
  Tl6 Tl 0.25069 0.74931 0.24972 1.00000
  Tl7 Tl 0.74931 0.25069 0.75028 1.00000
  Tl8 Tl 0.25069 0.74931 0.75028 1.00000
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