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Tb3Dy8Tl

Alexandria ALEX

Alex-ID: agm006012274 · Space group: I-42m (#121)

Basic Information

Formula
Tb3Dy8Tl
Alex-ID
agm006012274
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
417.99
ų
Cell a
8.3009
Å
Cell b
8.3009
Å
Cell c
8.3009
Å
α angle
94.25
°
β angle
117.58
°
γ angle
117.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy8Tl
Tb
3.00 · 25.0%
Dy
8.00 · 66.7%
Tl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.6037
eV/atom
Formation energy
0.5314
eV/atom
Corrected total energy
-46.7163
eV
Raw total energy
-46.7163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
16.3028
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C8_185_spg121

Decomposition

Dy9Tl4 TbDy5 Tb5Tl3

Computed at

2023-09-12 21:23:25

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: agm006012274).

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 agm006012274
data_agm006012274
_cell_length_a     8.30086
_cell_length_b     8.30086
_cell_length_c     8.30086
_cell_angle_alpha  94.24565
_cell_angle_beta   117.57979
_cell_angle_gamma  117.57981
_cell_volume       417.99384
_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 0.50000 0.75000 0.25000 1.00000
  Tb2 Tb 0.50000 0.25000 0.75000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50837 0.27391 0.27391 1.00000
  Dy2 Dy 0.49163 0.76554 0.76554 1.00000
  Dy3 Dy 0.00000 0.72609 0.23446 1.00000
  Dy4 Dy 1.00000 0.23446 0.72609 1.00000
  Dy5 Dy 0.25402 0.38362 0.38362 1.00000
  Dy6 Dy 0.74598 0.12960 0.12960 1.00000
  Dy7 Dy 1.00000 0.61638 0.87040 1.00000
  Dy8 Dy 1.00000 0.87040 0.61638 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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