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Tb2Dy6Tl

Alexandria ALEX

Alex-ID: agm005681503 · Space group: C2/c (#15)

Basic Information

Formula
Tb2Dy6Tl
Alex-ID
agm005681503
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
550.04
ų
Cell a
6.2079
Å
Cell b
11.7387
Å
Cell c
10.9266
Å
α angle
46.38
°
β angle
106.48
°
γ angle
105.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy6Tl
Tb
4.00 · 22.2%
Dy
12.00 · 66.7%
Tl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-0.0587
eV/atom
Corrected total energy
-79.5634
eV
Raw total energy
-79.5634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
25.6993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1745_spg2

Decomposition

Dy9Tl4 TbDy5 Tb5Tl3

Computed at

2023-07-09 19:40:28.697406

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: agm005681503).

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 agm005681503
data_agm005681503
_cell_length_a     6.20795
_cell_length_b     11.73868
_cell_length_c     10.92662
_cell_angle_alpha  46.38029
_cell_angle_beta   106.47665
_cell_angle_gamma  105.33718
_cell_volume       550.04247
_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 0.94573 0.69539 0.85918 1.00000
  Tb2 Tb 0.60873 0.19577 0.35903 1.00000
  Tb3 Tb 0.05427 0.30461 0.14082 1.00000
  Tb4 Tb 0.39127 0.80423 0.64097 1.00000
  Dy1 Dy 0.38331 0.63602 0.47087 1.00000
  Dy2 Dy 0.04113 0.47148 0.31148 1.00000
  Dy3 Dy 0.61669 0.36398 0.52913 1.00000
  Dy4 Dy 0.95887 0.52852 0.68852 1.00000
  Dy5 Dy 0.82623 0.91683 0.40849 1.00000
  Dy6 Dy 0.50068 0.58348 0.09190 1.00000
  Dy7 Dy 0.17377 0.08317 0.59151 1.00000
  Dy8 Dy 0.49932 0.41652 0.90810 1.00000
  Dy9 Dy 0.27493 0.86500 0.02817 1.00000
  Dy10 Dy 0.25879 0.02855 0.18900 1.00000
  Dy11 Dy 0.72507 0.13500 0.97183 1.00000
  Dy12 Dy 0.74121 0.97145 0.81100 1.00000
  Tl1 Tl 0.16538 0.25005 0.74976 1.00000
  Tl2 Tl 0.83462 0.74995 0.25024 1.00000
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