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Tb3Dy(YS3)2

Alexandria ALEX

Alex-ID: agm028866005 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Dy(YS3)2
Alex-ID
agm028866005
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.55
ų
Cell a
8.7588
Å
Cell b
8.7588
Å
Cell c
7.8433
Å
α angle
77.06
°
β angle
102.94
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy(YS3)2
Tb
3.00 · 25.0%
Dy
1.00 · 8.3%
Y
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-2.3374
eV/atom
Corrected total energy
-84.2401
eV
Raw total energy
-80.2593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.6189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Tb2DyS3 Tb2Y3S5 DyY4S5

Computed at

2025-02-03 07:38:56

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: agm028866005).

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 agm028866005
data_agm028866005
_cell_length_a     8.75880
_cell_length_b     8.75880
_cell_length_c     7.84332
_cell_angle_alpha  77.06093
_cell_angle_beta   102.93907
_cell_angle_gamma  154.12722
_cell_volume       255.54834
_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 0.50000 0.00000 1.00000
  Tb2 Tb 0.16680 0.83320 0.33334 1.00000
  Tb3 Tb 0.83320 0.16680 0.66666 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.16664 0.83336 0.83307 1.00000
  Y2 Y 0.83336 0.16664 0.16693 1.00000
  S1 S 0.66612 0.33388 0.58358 1.00000
  S2 S 0.33308 0.66692 0.91736 1.00000
  S3 S 0.33388 0.66612 0.41642 1.00000
  S4 S 0.99985 0.00015 0.25134 1.00000
  S5 S 0.00015 0.99985 0.74866 1.00000
  S6 S 0.66692 0.33308 0.08264 1.00000
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