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Dy6Rh3Au

Alexandria ALEX

Alex-ID: agm005990977 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Dy6Rh3Au
Alex-ID
agm005990977
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
514.19
ų
Cell a
4.0559
Å
Cell b
11.4685
Å
Cell c
11.6673
Å
α angle
108.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Rh3Au
Dy
12.00 · 60.0%
Rh
6.00 · 30.0%
Au
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0853
eV/atom
Formation energy
-0.6930
eV/atom
Corrected total energy
-119.7682
eV
Raw total energy
-119.7682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0528
eV
DOS at Fermi level
12.2730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_257_spg11

Decomposition

Dy5Rh3 DyAu

Computed at

2023-09-20 23:09:46

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: agm005990977).

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 agm005990977
data_agm005990977
_cell_length_a     4.05587
_cell_length_b     11.46846
_cell_length_c     11.66729
_cell_angle_alpha  108.65448
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       514.18824
_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 0.75000 0.45582 0.59184 1.00000
  Dy2 Dy 0.25000 0.54418 0.40816 1.00000
  Dy3 Dy 0.75000 0.94099 0.11115 1.00000
  Dy4 Dy 0.25000 0.05901 0.88885 1.00000
  Dy5 Dy 0.75000 0.38507 0.02915 1.00000
  Dy6 Dy 0.25000 0.61493 0.97085 1.00000
  Dy7 Dy 0.75000 0.70906 0.27167 1.00000
  Dy8 Dy 0.25000 0.29094 0.72833 1.00000
  Dy9 Dy 0.75000 0.12235 0.44913 1.00000
  Dy10 Dy 0.25000 0.87765 0.55087 1.00000
  Dy11 Dy 0.75000 0.75557 0.78229 1.00000
  Dy12 Dy 0.25000 0.24443 0.21771 1.00000
  Rh1 Rh 0.75000 0.47253 0.82757 1.00000
  Rh2 Rh 0.25000 0.52747 0.17243 1.00000
  Rh3 Rh 0.75000 0.69871 0.52242 1.00000
  Rh4 Rh 0.25000 0.30129 0.47758 1.00000
  Rh5 Rh 0.75000 0.15614 0.05680 1.00000
  Rh6 Rh 0.25000 0.84386 0.94320 1.00000
  Au1 Au 0.75000 0.07435 0.69372 1.00000
  Au2 Au 0.25000 0.92565 0.30628 1.00000
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