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Dy6Zn3Ru2Rh

Alexandria ALEX

Alex-ID: agm040403494 · Space group: Cmmm (#65)

Basic Information

Formula
Dy6Zn3Ru2Rh
Alex-ID
agm040403494
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
256.09
ų
Cell a
7.7384
Å
Cell b
7.7384
Å
Cell c
7.1093
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Zn3Ru2Rh
Dy
6.00 · 50.0%
Zn
3.00 · 25.0%
Ru
2.00 · 16.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.4705
eV/atom
Corrected total energy
-63.0058
eV
Raw total energy
-63.0058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9741
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_507_spg12

Decomposition

Dy3Zn2Ru Dy5Rh3 Dy2ZnRh2 Dy2ZnRu

Computed at

2025-03-13 03:39:45

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: agm040403494).

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 agm040403494
data_agm040403494
_cell_length_a     7.73835
_cell_length_b     7.73835
_cell_length_c     7.10929
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.01910
_cell_volume       256.09097
_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 0.66762 0.33238 0.76581 1.00000
  Dy2 Dy 0.33238 0.66762 0.76581 1.00000
  Dy3 Dy 0.33238 0.66762 0.23419 1.00000
  Dy4 Dy 0.00000 0.00000 0.76547 1.00000
  Dy5 Dy 0.00000 0.00000 0.23453 1.00000
  Dy6 Dy 0.66762 0.33238 0.23419 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.16629 0.83371 0.50000 1.00000
  Zn3 Zn 0.83371 0.16629 0.50000 1.00000
  Ru1 Ru 0.16649 0.83351 0.00000 1.00000
  Ru2 Ru 0.83351 0.16649 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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