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Dy2Th2S5

Alexandria ALEX

Alex-ID: agm010056462 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Th2S5
Alex-ID
agm010056462
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.19
ų
Cell a
6.8312
Å
Cell b
6.8312
Å
Cell c
9.9877
Å
α angle
60.54
°
β angle
60.54
°
γ angle
33.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Th2S5
Dy
2.00 · 22.2%
Th
2.00 · 22.2%
S
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0565
eV/atom
Formation energy
-2.3041
eV/atom
Corrected total energy
-65.4267
eV
Raw total energy
-62.1094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1314
eV
DOS at Fermi level
3.8805
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_206_spg12

Decomposition

Th2S3 Dy5S6 ThS

Computed at

2024-03-08 06:16:59.691161

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: agm010056462).

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 agm010056462
data_agm010056462
_cell_length_a     6.83125
_cell_length_b     6.83125
_cell_length_c     9.98772
_cell_angle_alpha  60.53517
_cell_angle_beta   60.53517
_cell_angle_gamma  33.76405
_cell_volume       222.19432
_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 0.59585 0.59585 0.09557 1.00000
  Dy2 Dy 0.40415 0.40415 0.90443 1.00000
  Th1 Th 0.79007 0.79007 0.29538 1.00000
  Th2 Th 0.20993 0.20993 0.70462 1.00000
  S1 S 0.60497 0.60497 0.60834 1.00000
  S2 S 0.39503 0.39503 0.39166 1.00000
  S3 S 0.81178 0.81178 0.80582 1.00000
  S4 S 0.18822 0.18822 0.19418 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
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