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Dy4YRh5

Alexandria ALEX

Alex-ID: agm014887437 · Space group: C2/m (#12)

Basic Information

Formula
Dy4YRh5
Alex-ID
agm014887437
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.29
ų
Cell a
7.6738
Å
Cell b
7.6738
Å
Cell c
5.9203
Å
α angle
75.02
°
β angle
75.02
°
γ angle
36.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4YRh5
Dy
4.00 · 40.0%
Y
1.00 · 10.0%
Rh
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.8722
eV/atom
Corrected total energy
-70.3568
eV
Raw total energy
-70.3568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0586
eV
DOS at Fermi level
4.9506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_170_spg12

Decomposition

Dy4YRh5

Computed at

2024-11-13 23:43:40.931634

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: agm014887437).

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 agm014887437
data_agm014887437
_cell_length_a     7.67381
_cell_length_b     7.67381
_cell_length_c     5.92033
_cell_angle_alpha  75.02030
_cell_angle_beta   75.02030
_cell_angle_gamma  36.87479
_cell_volume       201.28827
_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 0.29992 0.29992 0.79987 1.00000
  Dy2 Dy 0.09988 0.09988 0.60027 1.00000
  Dy3 Dy 0.70008 0.70008 0.20013 1.00000
  Dy4 Dy 0.90012 0.90012 0.39973 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.70065 0.70065 0.69899 1.00000
  Rh2 Rh 0.89937 0.89937 0.89938 1.00000
  Rh3 Rh 0.10063 0.10063 0.10062 1.00000
  Rh4 Rh 0.50000 0.50000 0.50000 1.00000
  Rh5 Rh 0.29935 0.29935 0.30101 1.00000
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