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Dy2ThS3

Alexandria ALEX

Alex-ID: agm018779012 · Space group: C2/m (#12)

Basic Information

Formula
Dy2ThS3
Alex-ID
agm018779012
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.18
ų
Cell a
6.8059
Å
Cell b
6.8059
Å
Cell c
6.9093
Å
α angle
80.52
°
β angle
99.48
°
γ angle
60.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2ThS3
Dy
4.00 · 33.3%
Th
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-2.2536
eV/atom
Corrected total energy
-85.0681
eV
Raw total energy
-81.0873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
6.2727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

DyTh4S5 Dy4ThS5

Computed at

2025-04-15 09:57:28

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: agm018779012).

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 agm018779012
data_agm018779012
_cell_length_a     6.80594
_cell_length_b     6.80594
_cell_length_c     6.90933
_cell_angle_alpha  80.51635
_cell_angle_beta   99.48365
_cell_angle_gamma  60.16022
_cell_volume       262.18482
_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 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.83251 0.83251 0.50000 1.00000
  Dy4 Dy 0.16749 0.16749 0.50000 1.00000
  Th1 Th 0.66697 0.66697 0.00000 1.00000
  Th2 Th 0.33303 0.33303 0.00000 1.00000
  S1 S 0.76006 0.23994 0.26022 1.00000
  S2 S 0.23994 0.76006 0.73978 1.00000
  S3 S 0.08661 0.58664 0.25994 1.00000
  S4 S 0.41336 0.91339 0.25994 1.00000
  S5 S 0.58664 0.08661 0.74006 1.00000
  S6 S 0.91339 0.41336 0.74006 1.00000
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