Navigation

HEAS Data Platform · Materials Science Database

DyReSi2Ru

Alexandria ALEX

Alex-ID: agm005018338 · Space group: I-4m2 (#119)

Basic Information

Formula
DyReSi2Ru
Alex-ID
agm005018338
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
85.33
ų
Cell a
4.1804
Å
Cell b
4.1804
Å
Cell c
5.7078
Å
α angle
111.48
°
β angle
111.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyReSi2Ru
Dy
1.00 · 20.0%
Re
1.00 · 20.0%
Si
2.00 · 40.0%
Ru
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0791
eV/atom
Formation energy
-0.6509
eV/atom
Corrected total energy
-40.4281
eV
Raw total energy
-40.4281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_49_spg119

Decomposition

Dy2Re3Si5 Dy(Re2Si)2 Dy(SiRu)2 DySi

Computed at

2022-07-05 03:37:49.710924

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: agm005018338).

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 agm005018338
data_agm005018338
_cell_length_a     4.18036
_cell_length_b     4.18036
_cell_length_c     5.70777
_cell_angle_alpha  111.48138
_cell_angle_beta   111.48138
_cell_angle_gamma  90.00000
_cell_volume       85.32732
_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
  Re1 Re 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.62685 0.62685 0.25370 1.00000
  Si2 Si 0.37315 0.37315 0.74630 1.00000
  Ru1 Ru 0.75000 0.25000 0.50000 1.00000
Get direct link