Navigation

HEAS Data Platform · Materials Science Database

Tb3Dy2TmS6

Alexandria ALEX

Alex-ID: agm034743071 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Dy2TmS6
Alex-ID
agm034743071
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.49
ų
Cell a
6.7677
Å
Cell b
6.7677
Å
Cell c
6.7677
Å
α angle
80.44
°
β angle
99.56
°
γ angle
59.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy2TmS6
Tb
3.00 · 25.0%
Dy
2.00 · 16.7%
Tm
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-2.3259
eV/atom
Corrected total energy
-80.2512
eV
Raw total energy
-76.2704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
4.8536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Dy2TmS3 TbTm4S5 Tb2DyS3

Computed at

2025-01-07 03:13:11

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: agm034743071).

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 agm034743071
data_agm034743071
_cell_length_a     6.76767
_cell_length_b     6.76767
_cell_length_c     6.76772
_cell_angle_alpha  80.43791
_cell_angle_beta   99.56209
_cell_angle_gamma  59.76902
_cell_volume       252.49295
_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 0.16848 0.16848 0.00000 1.00000
  Tb2 Tb 0.83152 0.83152 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.33311 0.33311 0.50000 1.00000
  Dy2 Dy 0.66689 0.66689 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  S1 S 0.41134 0.91830 0.74538 1.00000
  S2 S 0.24734 0.75266 0.25330 1.00000
  S3 S 0.58866 0.08170 0.25462 1.00000
  S4 S 0.08170 0.58866 0.74538 1.00000
  S5 S 0.75266 0.24734 0.74670 1.00000
  S6 S 0.91830 0.41134 0.25462 1.00000
Get direct link