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Tb8Dy6S

Alexandria ALEX

Alex-ID: agm072407095 · Space group: R-3 (#148)

Basic Information

Formula
Tb8Dy6S
Alex-ID
agm072407095
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
469.97
ų
Cell a
8.0927
Å
Cell b
8.0927
Å
Cell c
8.0927
Å
α angle
72.65
°
β angle
72.65
°
γ angle
72.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Dy6S
Tb
8.00 · 53.3%
Dy
6.00 · 40.0%
S
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-0.2417
eV/atom
Corrected total energy
-72.4339
eV
Raw total energy
-71.7705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
20.8316
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Tb2DyS3 TbDy5 Tb5Dy

Computed at

2024-10-11 20:23:39.129989

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: agm072407095).

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 agm072407095
data_agm072407095
_cell_length_a     8.09273
_cell_length_b     8.09273
_cell_length_c     8.09273
_cell_angle_alpha  72.64993
_cell_angle_beta   72.64993
_cell_angle_gamma  72.64993
_cell_volume       469.96538
_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 0.74560 0.74560 0.74560 1.00000
  Tb2 Tb 0.25440 0.25440 0.25440 1.00000
  Tb3 Tb 0.11545 0.66630 0.95733 1.00000
  Tb4 Tb 0.66630 0.95733 0.11545 1.00000
  Tb5 Tb 0.95733 0.11545 0.66630 1.00000
  Tb6 Tb 0.88455 0.33370 0.04267 1.00000
  Tb7 Tb 0.33370 0.04267 0.88455 1.00000
  Tb8 Tb 0.04267 0.88455 0.33370 1.00000
  Dy1 Dy 0.81925 0.53383 0.39684 1.00000
  Dy2 Dy 0.53383 0.39684 0.81925 1.00000
  Dy3 Dy 0.39684 0.81925 0.53383 1.00000
  Dy4 Dy 0.18075 0.46617 0.60316 1.00000
  Dy5 Dy 0.46617 0.60316 0.18075 1.00000
  Dy6 Dy 0.60316 0.18075 0.46617 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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