Navigation

HEAS Data Platform · Materials Science Database

DyU2Ru3

Alexandria ALEX

Alex-ID: agm005702154 · Space group: C2/m (#12)

Basic Information

Formula
DyU2Ru3
Alex-ID
agm005702154
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.87
ų
Cell a
6.5518
Å
Cell b
6.2908
Å
Cell c
6.2908
Å
α angle
100.58
°
β angle
86.74
°
γ angle
86.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyU2Ru3
Dy
2.00 · 16.7%
U
4.00 · 33.3%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1583
eV/atom
Formation energy
-0.2373
eV/atom
Corrected total energy
-112.8633
eV
Raw total energy
-112.8633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
13.9541
Total magnetisation
1.8126
μB

Additional Information

Prototype ID

AB2C3_2922_spg63

Decomposition

U4Ru3 Dy2URu3 URu2

Computed at

2023-08-24 16:46:25.981024

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: agm005702154).

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 agm005702154
data_agm005702154
_cell_length_a     6.55183
_cell_length_b     6.29084
_cell_length_c     6.29084
_cell_angle_alpha  100.57768
_cell_angle_beta   86.74222
_cell_angle_gamma  86.74224
_cell_volume       253.86997
_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 0.21739 0.32172 0.32172 1.00000
  Dy2 Dy 0.78261 0.67828 0.67828 1.00000
  U1 U 0.50000 0.76769 0.23231 1.00000
  U2 U 1.00000 0.81874 0.18126 1.00000
  U3 U 0.00000 0.18126 0.81874 1.00000
  U4 U 0.50000 0.23231 0.76769 1.00000
  Ru1 Ru 0.76779 0.49331 0.19005 1.00000
  Ru2 Ru 0.76779 0.19005 0.49331 1.00000
  Ru3 Ru 0.23221 0.50669 0.80995 1.00000
  Ru4 Ru 0.70638 0.06299 0.06299 1.00000
  Ru5 Ru 0.29362 0.93701 0.93701 1.00000
  Ru6 Ru 0.23221 0.80995 0.50669 1.00000
Get direct link