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Dy4RuRh2

Alexandria ALEX

Alex-ID: agm003458236 · Space group: P1 (#1)

Basic Information

Formula
Dy4RuRh2
Alex-ID
agm003458236
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
309.00
ų
Cell a
7.2511
Å
Cell b
7.2064
Å
Cell c
7.8435
Å
α angle
111.21
°
β angle
111.21
°
γ angle
107.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4RuRh2
Dy
8.00 · 57.1%
Ru
2.00 · 14.3%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-0.6171
eV/atom
Corrected total energy
-93.4272
eV
Raw total energy
-93.4272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0306
eV
DOS at Fermi level
6.6622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1158_spg1

Decomposition

Dy3RuRh2 Dy5Rh3 Dy2Ru

Computed at

2022-02-19 12:30:13.432726

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: agm003458236).

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 agm003458236
data_agm003458236
_cell_length_a     7.25109
_cell_length_b     7.20637
_cell_length_c     7.84347
_cell_angle_alpha  111.21330
_cell_angle_beta   111.20529
_cell_angle_gamma  107.54852
_cell_volume       308.99804
_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 0.90489 0.25473 0.28232 1.00000
  Dy2 Dy 0.23820 0.52167 0.15300 1.00000
  Dy3 Dy 0.97809 0.60040 0.75137 1.00000
  Dy4 Dy 0.84927 0.99035 0.57721 1.00000
  Dy5 Dy 0.37103 0.12113 0.42714 1.00000
  Dy6 Dy 0.37656 0.12613 0.92877 1.00000
  Dy7 Dy 0.50601 0.72763 0.70537 1.00000
  Dy8 Dy 0.77990 0.65963 0.10433 1.00000
  Ru1 Ru 0.12505 0.76066 0.48814 1.00000
  Ru2 Ru 0.01519 0.01485 0.00631 1.00000
  Rh1 Rh 0.73580 0.23587 0.84793 1.00000
  Rh2 Rh 0.48783 0.87252 0.12003 1.00000
  Rh3 Rh 0.62147 0.48624 0.36659 1.00000
  Rh4 Rh 0.26070 0.37821 0.74148 1.00000
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