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DyY2(ErRh2)3

Alexandria ALEX

Alex-ID: agm044451847 · Space group: Immm (#71)

Basic Information

Formula
DyY2(ErRh2)3
Alex-ID
agm044451847
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
238.79
ų
Cell a
8.3559
Å
Cell b
8.3559
Å
Cell c
8.3559
Å
α angle
146.42
°
β angle
131.68
°
γ angle
60.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY2(ErRh2)3
Dy
1.00 · 8.3%
Y
2.00 · 16.7%
Er
3.00 · 25.0%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-0.8954
eV/atom
Corrected total energy
-86.0720
eV
Raw total energy
-86.0720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
6.2607
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB2C3D6_208_spg12

Decomposition

DyEr2Rh3 DyY2Rh3 YEr2Rh3

Computed at

2024-11-13 22:58:47.783797

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: agm044451847).

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 agm044451847
data_agm044451847
_cell_length_a     8.35589
_cell_length_b     8.35589
_cell_length_c     8.35589
_cell_angle_alpha  146.41986
_cell_angle_beta   131.68068
_cell_angle_gamma  60.12618
_cell_volume       238.78652
_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 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.16653 0.16653 0.00000 1.00000
  Y2 Y 0.83347 0.83347 0.00000 1.00000
  Er1 Er 0.33307 0.83307 0.50000 1.00000
  Er2 Er 0.66693 0.16693 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.08461 0.33385 0.75076 1.00000
  Rh2 Rh 0.25155 0.00000 0.25155 1.00000
  Rh3 Rh 0.91539 0.66615 0.24924 1.00000
  Rh4 Rh 0.41692 0.66615 0.75076 1.00000
  Rh5 Rh 0.74845 0.00000 0.74845 1.00000
  Rh6 Rh 0.58308 0.33385 0.24924 1.00000
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