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Dy3ThS4

Alexandria ALEX

Alex-ID: agm006018968 · Space group: Cmmm (#65)

Basic Information

Formula
Dy3ThS4
Alex-ID
agm006018968
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
173.24
ų
Cell a
3.9142
Å
Cell b
6.8451
Å
Cell c
6.8451
Å
α angle
70.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3ThS4
S
4.00 · 50.0%
Th
1.00 · 12.5%
Dy
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-2.2706
eV/atom
Corrected total energy
-55.9083
eV
Raw total energy
-53.2545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_12_spg65

Decomposition

DyTh4S5 Dy4ThS5

Computed at

2023-10-20 03:19:46

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: agm006018968).

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 agm006018968
data_agm006018968
_cell_length_a     3.91418
_cell_length_b     6.84513
_cell_length_c     6.84513
_cell_angle_alpha  70.83605
_cell_angle_beta   89.99782
_cell_angle_gamma  89.99782
_cell_volume       173.23885
_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
  S1 S 0.99996 0.75975 0.74034 1.00000
  S2 S 0.49999 0.75470 0.25459 1.00000
  S3 S 0.99996 0.24052 0.25957 1.00000
  S4 S 0.49991 0.24549 0.74538 1.00000
  Th1 Th 0.49996 0.50013 0.99996 1.00000
  Dy1 Dy 0.49996 0.00014 0.49995 1.00000
  Dy2 Dy 0.99994 0.00010 0.99999 1.00000
  Dy3 Dy 0.99996 0.50010 0.49999 1.00000
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