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DyS9

Alexandria ALEX

Alex-ID: agm057982471 · Space group: P1 (#1)

Basic Information

Formula
DyS9
Alex-ID
agm057982471
Elements
2
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
312.93
ų
Cell a
4.9195
Å
Cell b
7.2263
Å
Cell c
9.5159
Å
α angle
73.83
°
β angle
103.02
°
γ angle
85.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyS9
Dy
1.00 · 10.0%
S
9.00 · 90.0%

Energy & Stability

Energy above hull
0.0857
eV/atom
Formation energy
-0.9248
eV/atom
Corrected total energy
-50.9989
eV
Raw total energy
-45.0278
eV

Electronic Structure

Indirect band gap
0.2411
eV
Direct band gap
0.3945
eV
DOS at Fermi level
1.3742
Total magnetisation
1.0273
μB

Additional Information

Prototype ID

AB9_105_spg1

Decomposition

DyS9

Computed at

2024-12-25 15:23:07

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: agm057982471).

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 agm057982471
data_agm057982471
_cell_length_a     4.91954
_cell_length_b     7.22633
_cell_length_c     9.51588
_cell_angle_alpha  73.82827
_cell_angle_beta   103.02255
_cell_angle_gamma  85.50440
_cell_volume       312.92798
_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 0.17790 0.03845 0.93478 1.00000
  S1 S 0.28659 0.43610 0.87238 1.00000
  S2 S 0.29080 0.89699 0.38778 1.00000
  S3 S 0.36898 0.12136 0.66061 1.00000
  S4 S 0.42823 0.45367 0.10039 1.00000
  S5 S 0.09993 0.11639 0.19147 1.00000
  S6 S 0.18801 0.66783 0.12966 1.00000
  S7 S 0.87642 0.39206 0.83398 1.00000
  S8 S 0.65560 0.91879 0.84995 1.00000
  S9 S 0.11724 0.95836 0.54930 1.00000
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