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Dy2Tm6S

Alexandria ALEX

Alex-ID: agm097454530 · Space group: P4/mmm (#123)

Basic Information

Formula
Dy2Tm6S
Alex-ID
agm097454530
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
265.46
ų
Cell a
5.2022
Å
Cell b
5.2022
Å
Cell c
9.8092
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Tm6S
Dy
2.00 · 22.2%
Tm
6.00 · 66.7%
S
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1049
eV/atom
Formation energy
-0.4183
eV/atom
Corrected total energy
-43.9290
eV
Raw total energy
-43.2655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
12.6033
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

DyTm15 DyTm5 Dy6S5

Computed at

2025-04-07 07:03:32

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: agm097454530).

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 agm097454530
data_agm097454530
_cell_length_a     5.20216
_cell_length_b     5.20216
_cell_length_c     9.80924
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.46256
_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 0.00000 0.00000 0.73449 1.00000
  Dy2 Dy 0.00000 0.00000 0.26551 1.00000
  Tm1 Tm 0.50000 0.50000 0.72919 1.00000
  Tm2 Tm 0.50000 0.50000 0.27081 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.00000 0.50000 0.50000 1.00000
  Tm5 Tm 0.50000 0.00000 0.00000 1.00000
  Tm6 Tm 0.50000 0.00000 0.50000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
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