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DyRhAu

Alexandria ALEX

Alex-ID: agm005657202 · Space group: Cmcm (#63)

Basic Information

Formula
DyRhAu
Alex-ID
agm005657202
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
116.05
ų
Cell a
4.9359
Å
Cell b
5.6621
Å
Cell c
4.8305
Å
α angle
90.00
°
β angle
120.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyRhAu
Dy
2.00 · 33.3%
Rh
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1224
eV/atom
Formation energy
-0.6869
eV/atom
Corrected total energy
-34.5864
eV
Raw total energy
-34.5864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
3.6829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

DyRh2 DyAu2

Computed at

2023-06-18 07:18:35.251700

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: agm005657202).

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 agm005657202
data_agm005657202
_cell_length_a     4.93585
_cell_length_b     5.66205
_cell_length_c     4.83047
_cell_angle_alpha  90.00000
_cell_angle_beta   120.72435
_cell_angle_gamma  90.00000
_cell_volume       116.04839
_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 0.66301 0.75000 0.82602 1.00000
  Dy2 Dy 0.33699 0.25000 0.17398 1.00000
  Rh1 Rh 0.32343 0.75000 0.14685 1.00000
  Rh2 Rh 0.67657 0.25000 0.85315 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
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