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Tb2DyS3

Alexandria ALEX

Alex-ID: agm014584126 · Space group: C2/m (#12)

Basic Information

Formula
Tb2DyS3
Alex-ID
agm014584126
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.26
ų
Cell a
6.7943
Å
Cell b
6.7943
Å
Cell c
6.7883
Å
α angle
80.43
°
β angle
80.43
°
γ angle
120.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2DyS3
Tb
4.00 · 33.3%
Dy
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-2.3390
eV/atom
Corrected total energy
-80.5689
eV
Raw total energy
-76.5881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
4.8325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

Tb2DyS3

Computed at

2024-11-09 01:54:37.602476

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: agm014584126).

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 agm014584126
data_agm014584126
_cell_length_a     6.79429
_cell_length_b     6.79429
_cell_length_c     6.78828
_cell_angle_alpha  80.43446
_cell_angle_beta   80.43446
_cell_angle_gamma  120.22562
_cell_volume       255.26165
_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 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.16603 0.83397 0.00000 1.00000
  Tb4 Tb 0.83397 0.16603 0.00000 1.00000
  Dy1 Dy 0.33333 0.66667 0.50000 1.00000
  Dy2 Dy 0.66667 0.33333 0.50000 1.00000
  S1 S 0.25193 0.25193 0.74823 1.00000
  S2 S 0.74807 0.74807 0.25177 1.00000
  S3 S 0.91703 0.58246 0.74880 1.00000
  S4 S 0.58246 0.91703 0.74880 1.00000
  S5 S 0.41754 0.08297 0.25120 1.00000
  S6 S 0.08297 0.41754 0.25120 1.00000
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