Navigation

HEAS Data Platform · Materials Science Database

Dy(B2Ru3)2

Alexandria ALEX

Alex-ID: agm003661489 · Space group: I-42m (#121)

Basic Information

Formula
Dy(B2Ru3)2
Alex-ID
agm003661489
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
131.56
ų
Cell a
5.7428
Å
Cell b
5.7428
Å
Cell c
5.7428
Å
α angle
88.06
°
β angle
121.13
°
γ angle
121.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(B2Ru3)2
Dy
1.00 · 9.1%
B
4.00 · 36.4%
Ru
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2664
eV/atom
Formation energy
-0.1404
eV/atom
Corrected total energy
-88.5129
eV
Raw total energy
-88.5129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9747
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Dy(BRu)4 Ru

Computed at

2022-04-08 10:25:26.112370

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: agm003661489).

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 agm003661489
data_agm003661489
_cell_length_a     5.74277
_cell_length_b     5.74276
_cell_length_c     5.74276
_cell_angle_alpha  88.06081
_cell_angle_beta   121.12584
_cell_angle_gamma  121.12584
_cell_volume       131.56009
_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 0.00000 0.00000 1.00000
  B1 B 1.00000 0.28976 0.57923 1.00000
  B2 B 0.71053 0.42077 0.42077 1.00000
  B3 B 1.00000 0.57923 0.28976 1.00000
  B4 B 0.28947 0.71024 0.71024 1.00000
  Ru1 Ru 1.00000 0.90865 0.52882 1.00000
  Ru2 Ru 1.00000 0.52882 0.90865 1.00000
  Ru3 Ru 0.62017 0.09135 0.09135 1.00000
  Ru4 Ru 0.50000 0.00000 0.50000 1.00000
  Ru5 Ru 0.37983 0.47118 0.47118 1.00000
  Ru6 Ru 0.50000 0.50000 0.00000 1.00000
Get direct link