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Tb2Dy4Tl

Alexandria ALEX

Alex-ID: agm017331531 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2Dy4Tl
Alex-ID
agm017331531
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
214.09
ų
Cell a
16.9307
Å
Cell b
16.9307
Å
Cell c
16.9307
Å
α angle
167.88
°
β angle
167.88
°
γ angle
17.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy4Tl
Tb
2.00 · 28.6%
Dy
4.00 · 57.1%
Tl
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-0.0895
eV/atom
Corrected total energy
-30.6721
eV
Raw total energy
-30.6721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9035
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C4_1994_spg12

Decomposition

Dy9Tl4 TbDy5 Tb5Tl3

Computed at

2025-06-28 09:57:49

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: agm017331531).

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 agm017331531
data_agm017331531
_cell_length_a     16.93074
_cell_length_b     16.93074
_cell_length_c     16.93074
_cell_angle_alpha  167.87548
_cell_angle_beta   167.87548
_cell_angle_gamma  17.17896
_cell_volume       214.08764
_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 0.86178 0.86178 0.00000 1.00000
  Tb2 Tb 0.13822 0.13822 0.00000 1.00000
  Dy1 Dy 0.71319 0.71319 0.00000 1.00000
  Dy2 Dy 0.28681 0.28681 0.00000 1.00000
  Dy3 Dy 0.56409 0.56409 0.00000 1.00000
  Dy4 Dy 0.43591 0.43591 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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