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Tb2Dy3YS6

Alexandria ALEX

Alex-ID: agm027802422 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Dy3YS6
Alex-ID
agm027802422
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.40
ų
Cell a
8.7460
Å
Cell b
8.7460
Å
Cell c
7.8321
Å
α angle
77.06
°
β angle
102.94
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy3YS6
Tb
2.00 · 16.7%
Dy
3.00 · 25.0%
Y
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-2.3339
eV/atom
Corrected total energy
-82.3105
eV
Raw total energy
-78.3297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
5.5709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Tb2DyS3 DyY4S5 Dy4YS5

Computed at

2025-01-22 01:37:43

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: agm027802422).

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 agm027802422
data_agm027802422
_cell_length_a     8.74597
_cell_length_b     8.74597
_cell_length_c     7.83211
_cell_angle_alpha  77.05676
_cell_angle_beta   102.94324
_cell_angle_gamma  154.13056
_cell_volume       254.40116
_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 0.16690 0.83310 0.33367 1.00000
  Tb2 Tb 0.83310 0.16690 0.66633 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.16690 0.83310 0.83291 1.00000
  Dy3 Dy 0.83310 0.16690 0.16709 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  S1 S 0.66677 0.33323 0.08177 1.00000
  S2 S 0.33393 0.66607 0.41567 1.00000
  S3 S 0.33323 0.66677 0.91823 1.00000
  S4 S 0.00050 0.99950 0.74954 1.00000
  S5 S 0.99950 0.00050 0.25046 1.00000
  S6 S 0.66607 0.33393 0.58433 1.00000
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