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DyTm5S6

Alexandria ALEX

Alex-ID: agm034211808 · Space group: C2/m (#12)

Basic Information

Formula
DyTm5S6
Alex-ID
agm034211808
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.46
ų
Cell a
8.6077
Å
Cell b
8.6077
Å
Cell c
7.7094
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTm5S6
Dy
1.00 · 8.3%
Tm
5.00 · 41.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-2.2739
eV/atom
Corrected total energy
-79.0130
eV
Raw total energy
-75.0322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
5.4754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

DyTm4S5 TmS

Computed at

2025-01-01 09:37:24

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: agm034211808).

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 agm034211808
data_agm034211808
_cell_length_a     8.60772
_cell_length_b     8.60772
_cell_length_c     7.70942
_cell_angle_alpha  77.07181
_cell_angle_beta   102.92819
_cell_angle_gamma  154.14360
_cell_volume       242.46391
_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
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.83404 0.16596 0.66798 1.00000
  Tm2 Tm 0.16596 0.83404 0.33202 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Tm4 Tm 0.83459 0.16541 0.16647 1.00000
  Tm5 Tm 0.16541 0.83459 0.83353 1.00000
  S1 S 0.33129 0.66871 0.91561 1.00000
  S2 S 0.66702 0.33298 0.58333 1.00000
  S3 S 0.66871 0.33129 0.08439 1.00000
  S4 S 0.00034 0.99966 0.25444 1.00000
  S5 S 0.99966 0.00034 0.74556 1.00000
  S6 S 0.33298 0.66702 0.41667 1.00000
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