Navigation

HEAS Data Platform · Materials Science Database

Dy2UNiS5

Alexandria ALEX

Alex-ID: agm005158671 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Dy2UNiS5
Alex-ID
agm005158671
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
357.86
ų
Cell a
3.7323
Å
Cell b
8.4116
Å
Cell c
11.6901
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2UNiS5
Dy
4.00 · 22.2%
U
2.00 · 11.1%
Ni
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
-1.9185
eV/atom
Corrected total energy
-128.3670
eV
Raw total energy
-121.7324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
13.4204
Total magnetisation
3.7300
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Dy2S3 UNiS2

Computed at

2023-01-19 13:53:07.279297

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: agm005158671).

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 agm005158671
data_agm005158671
_cell_length_a     3.73235
_cell_length_b     8.41157
_cell_length_c     11.69008
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.81818
_cell_volume       357.86304
_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 0.89387 0.78774 0.85060 1.00000
  Dy2 Dy 0.11526 0.23051 0.69314 1.00000
  Dy3 Dy 0.10613 0.21226 0.35060 1.00000
  Dy4 Dy 0.88474 0.76949 0.19314 1.00000
  U1 U 0.82555 0.65110 0.52747 1.00000
  U2 U 0.17445 0.34890 0.02747 1.00000
  Ni1 Ni 0.55179 0.10358 0.91928 1.00000
  Ni2 Ni 0.44821 0.89642 0.41928 1.00000
  S1 S 0.34186 0.68371 0.01965 1.00000
  S2 S 0.68073 0.36146 0.85790 1.00000
  S3 S 0.49516 0.99032 0.74616 1.00000
  S4 S 0.30308 0.60616 0.69649 1.00000
  S5 S 0.98539 0.97079 0.51326 1.00000
  S6 S 0.65814 0.31629 0.51965 1.00000
  S7 S 0.31927 0.63854 0.35790 1.00000
  S8 S 0.50484 0.00968 0.24616 1.00000
  S9 S 0.69692 0.39384 0.19649 1.00000
  S10 S 0.01461 0.02921 0.01326 1.00000
Get direct link