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Dy4RuRh3

Alexandria ALEX

Alex-ID: agm017124533 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy4RuRh3
Alex-ID
agm017124533
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
159.65
ų
Cell a
7.6440
Å
Cell b
7.6440
Å
Cell c
7.6440
Å
α angle
143.15
°
β angle
143.15
°
γ angle
53.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4RuRh3
Dy
4.00 · 50.0%
Ru
1.00 · 12.5%
Rh
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.7604
eV/atom
Corrected total energy
-55.8282
eV
Raw total energy
-55.8282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9319
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Dy5RuRh4 Dy3RuRh2

Computed at

2024-08-04 19:10:56.768976

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: agm017124533).

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 agm017124533
data_agm017124533
_cell_length_a     7.64397
_cell_length_b     7.64397
_cell_length_c     7.64397
_cell_angle_alpha  143.15004
_cell_angle_beta   143.15004
_cell_angle_gamma  53.10020
_cell_volume       159.64830
_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 0.87593 0.37593 0.50000 1.00000
  Dy2 Dy 0.12407 0.62407 0.50000 1.00000
  Dy3 Dy 0.62407 0.12407 0.50000 1.00000
  Dy4 Dy 0.37593 0.87593 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.24940 0.24940 0.00000 1.00000
  Rh3 Rh 0.75060 0.75060 0.00000 1.00000
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