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Dy3Ho2ThS6

Alexandria ALEX

Alex-ID: agm004612232 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Ho2ThS6
Alex-ID
agm004612232
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.52
ų
Cell a
3.9176
Å
Cell b
7.8698
Å
Cell c
8.7637
Å
α angle
102.74
°
β angle
102.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Ho2ThS6
Dy
3.00 · 25.0%
Ho
2.00 · 16.7%
Th
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-2.2805
eV/atom
Corrected total energy
-82.5208
eV
Raw total energy
-78.5401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ho4ThS5 Dy4ThS5 Dy4HoS5

Computed at

2022-06-30 00:58:18.122105

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: agm004612232).

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 agm004612232
data_agm004612232
_cell_length_a     3.91762
_cell_length_b     7.86981
_cell_length_c     8.76373
_cell_angle_alpha  102.74484
_cell_angle_beta   102.91546
_cell_angle_gamma  90.00000
_cell_volume       256.52351
_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
  Dy2 Dy 0.83703 0.16597 0.67405 1.00000
  Dy3 Dy 0.16297 0.83403 0.32595 1.00000
  Ho1 Ho 0.83528 0.66991 0.67056 1.00000
  Ho2 Ho 0.16472 0.33009 0.32944 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  S1 S 0.32800 0.91206 0.65600 1.00000
  S2 S 0.66841 0.58245 0.33683 1.00000
  S3 S 0.67200 0.08794 0.34400 1.00000
  S4 S 0.00141 0.26163 0.00282 1.00000
  S5 S 0.99859 0.73837 0.99718 1.00000
  S6 S 0.33159 0.41755 0.66317 1.00000
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