Navigation

HEAS Data Platform · Materials Science Database

DyUS3

Alexandria ALEX

Alex-ID: agm003708992 · Space group: Imma (#74)

Basic Information

Formula
DyUS3
Alex-ID
agm003708992
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
224.88
ų
Cell a
5.3926
Å
Cell b
8.3979
Å
Cell c
7.0399
Å
α angle
126.62
°
β angle
112.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyUS3
Dy
2.00 · 20.0%
U
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3143
eV/atom
Formation energy
-1.8663
eV/atom
Corrected total energy
-75.2116
eV
Raw total energy
-71.2308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
15.5103
Total magnetisation
5.1820
μB

Additional Information

Prototype ID

ABC3_5876_spg74

Decomposition

Dy2S3 U2S3

Computed at

2022-04-18 00:35:11.181614

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: agm003708992).

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 agm003708992
data_agm003708992
_cell_length_a     5.39255
_cell_length_b     8.39794
_cell_length_c     7.03988
_cell_angle_alpha  126.61639
_cell_angle_beta   112.51965
_cell_angle_gamma  90.00000
_cell_volume       224.88069
_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 0.00000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  U1 U 0.25000 0.19159 0.50000 1.00000
  U2 U 0.75000 0.80841 0.50000 1.00000
  S1 S 0.04735 0.20894 0.09471 1.00000
  S2 S 0.45265 0.61423 0.90529 1.00000
  S3 S 0.54735 0.38577 0.09471 1.00000
  S4 S 0.95265 0.79106 0.90529 1.00000
  S5 S 0.25000 0.85597 0.50000 1.00000
  S6 S 0.75000 0.14403 0.50000 1.00000
Get direct link