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Dy8S4O7

Alexandria ALEX

Alex-ID: agm018021097 · Space group: Cm (#8)

Basic Information

Formula
Dy8S4O7
Alex-ID
agm018021097
Elements
3
Sites
19
Space group
Cm (#8)
Crystal system
monoclinic
Volume
331.90
ų
Cell a
7.6200
Å
Cell b
7.6200
Å
Cell c
9.3335
Å
α angle
52.24
°
β angle
127.76
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8S4O7
Dy
8.00 · 42.1%
S
4.00 · 21.1%
O
7.00 · 36.8%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-3.4471
eV/atom
Corrected total energy
-153.5416
eV
Raw total energy
-145.9717
eV

Electronic Structure

Indirect band gap
0.8707
eV
Direct band gap
0.9776
eV
DOS at Fermi level
-0.1265
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A4B7C8_19_spg8

Decomposition

Dy6S5 Dy2SO2 Dy

Computed at

2025-01-13 17:35:17

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: agm018021097).

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 agm018021097
data_agm018021097
_cell_length_a     7.61999
_cell_length_b     7.61999
_cell_length_c     9.33346
_cell_angle_alpha  52.24493
_cell_angle_beta   127.75507
_cell_angle_gamma  120.00700
_cell_volume       331.90428
_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 0.19614 0.30255 0.66684 1.00000
  Dy2 Dy 0.69745 0.80386 0.66684 1.00000
  Dy3 Dy 0.70164 0.29836 0.16671 1.00000
  Dy4 Dy 0.19634 0.80366 0.16625 1.00000
  Dy5 Dy 0.81294 0.18706 0.83352 1.00000
  Dy6 Dy 0.30886 0.69114 0.82583 1.00000
  Dy7 Dy 0.81970 0.69124 0.33714 1.00000
  Dy8 Dy 0.30876 0.18030 0.33714 1.00000
  S1 S 0.00999 0.49668 0.00079 1.00000
  S2 S 0.50332 0.99001 0.00079 1.00000
  S3 S 0.50323 0.49677 0.49740 1.00000
  S4 S 0.00407 0.99593 0.50140 1.00000
  O1 O 0.98702 0.01298 0.83416 1.00000
  O2 O 0.48702 0.51298 0.83882 1.00000
  O3 O 0.48647 0.02157 0.33011 1.00000
  O4 O 0.97843 0.51353 0.33011 1.00000
  O5 O 0.02295 0.47491 0.66685 1.00000
  O6 O 0.52509 0.97705 0.66685 1.00000
  O7 O 0.02311 0.97689 0.16595 1.00000
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