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Dy6Rh5Au

Alexandria ALEX

Alex-ID: agm034426328 · Space group: P2/m (#10)

Basic Information

Formula
Dy6Rh5Au
Alex-ID
agm034426328
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
247.48
ų
Cell a
7.7531
Å
Cell b
3.4659
Å
Cell c
9.7531
Å
α angle
90.00
°
β angle
109.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Rh5Au
Dy
6.00 · 50.0%
Rh
5.00 · 41.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.8636
eV/atom
Corrected total energy
-78.0202
eV
Raw total energy
-78.0202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
8.7972
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_112_spg2

Decomposition

Dy4RhAu3 DyRh

Computed at

2024-12-11 23:06:14

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: agm034426328).

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 agm034426328
data_agm034426328
_cell_length_a     7.75311
_cell_length_b     3.46590
_cell_length_c     9.75311
_cell_angle_alpha  90.00000
_cell_angle_beta   109.21364
_cell_angle_gamma  90.00000
_cell_volume       247.48225
_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 0.65704 0.50000 0.91345 1.00000
  Dy2 Dy 0.33563 0.50000 0.58230 1.00000
  Dy3 Dy 0.34296 0.50000 0.08655 1.00000
  Dy4 Dy 0.99830 0.50000 0.25793 1.00000
  Dy5 Dy 0.00170 0.50000 0.74207 1.00000
  Dy6 Dy 0.66437 0.50000 0.41770 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.66509 0.00000 0.16803 1.00000
  Rh3 Rh 0.33491 0.00000 0.83197 1.00000
  Rh4 Rh 0.66745 0.00000 0.66552 1.00000
  Rh5 Rh 0.33255 0.00000 0.33448 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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