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TbDySbS

Alexandria ALEX

Alex-ID: agm005199738 · Space group: R-3m (#166)

Basic Information

Formula
TbDySbS
Alex-ID
agm005199738
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
226.66
ų
Cell a
4.9505
Å
Cell b
4.9505
Å
Cell c
11.0552
Å
α angle
77.06
°
β angle
77.06
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDySbS
Tb
2.00 · 25.0%
Dy
2.00 · 25.0%
Sb
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3111
eV/atom
Formation energy
-1.4337
eV/atom
Corrected total energy
-46.4414
eV
Raw total energy
-45.1145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.1882
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

ABCD_1545_spg166

Decomposition

Tb2DyS3 Tb3DySb4 TbDy3Sb4

Computed at

2022-07-10 18:52:30.306541

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: agm005199738).

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 agm005199738
data_agm005199738
_cell_length_a     4.95046
_cell_length_b     4.95046
_cell_length_c     11.05517
_cell_angle_alpha  77.06192
_cell_angle_beta   77.06192
_cell_angle_gamma  60.00000
_cell_volume       226.65523
_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 0.62194 0.62194 0.13419 1.00000
  Tb2 Tb 0.37806 0.37806 0.86581 1.00000
  Dy1 Dy 0.79451 0.79451 0.61647 1.00000
  Dy2 Dy 0.20549 0.20549 0.38353 1.00000
  Sb1 Sb 0.10587 0.10587 0.68240 1.00000
  Sb2 Sb 0.89413 0.89413 0.31760 1.00000
  S1 S 0.70496 0.70496 0.88513 1.00000
  S2 S 0.29504 0.29504 0.11487 1.00000
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