Navigation

HEAS Data Platform · Materials Science Database

Dy2U3Ru4

Alexandria ALEX

Alex-ID: agm005663840 · Space group: Ibam (#72)

Basic Information

Formula
Dy2U3Ru4
Alex-ID
agm005663840
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
409.83
ų
Cell a
6.8183
Å
Cell b
8.9714
Å
Cell c
8.9714
Å
α angle
105.85
°
β angle
67.67
°
γ angle
67.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2U3Ru4
Dy
4.00 · 22.2%
U
6.00 · 33.3%
Ru
8.00 · 44.4%

Energy & Stability

Energy above hull
0.3794
eV/atom
Formation energy
-0.0358
eV/atom
Corrected total energy
-160.9960
eV
Raw total energy
-160.9960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
28.9444
Total magnetisation
8.6353
μB

Additional Information

Prototype ID

A2B3C4_1267_spg72

Decomposition

U2Ru Dy2URu3

Computed at

2023-06-28 04:11:42.873446

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: agm005663840).

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 agm005663840
data_agm005663840
_cell_length_a     6.81834
_cell_length_b     8.97141
_cell_length_c     8.97141
_cell_angle_alpha  105.85054
_cell_angle_beta   67.66608
_cell_angle_gamma  67.66606
_cell_volume       409.83177
_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 0.66110 0.58625 0.41375 1.00000
  Dy2 Dy 0.83890 0.08625 0.91375 1.00000
  Dy3 Dy 0.16110 0.91375 0.08625 1.00000
  Dy4 Dy 0.33890 0.41375 0.58625 1.00000
  U1 U 0.25000 0.48193 0.01807 1.00000
  U2 U 0.25000 0.01807 0.48193 1.00000
  U3 U 0.75000 0.98193 0.51807 1.00000
  U4 U 0.75000 0.75000 0.75000 1.00000
  U5 U 0.75000 0.51807 0.98193 1.00000
  U6 U 0.25000 0.25000 0.25000 1.00000
  Ru1 Ru 0.40116 0.95705 0.70771 1.00000
  Ru2 Ru 0.90116 0.20771 0.45705 1.00000
  Ru3 Ru 0.56593 0.54295 0.79229 1.00000
  Ru4 Ru 0.59884 0.04295 0.29229 1.00000
  Ru5 Ru 0.09884 0.79229 0.54295 1.00000
  Ru6 Ru 0.43407 0.45705 0.20771 1.00000
  Ru7 Ru 0.06593 0.29229 0.04295 1.00000
  Ru8 Ru 0.93407 0.70771 0.95705 1.00000
Get direct link