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DyIn5Rh6

Alexandria ALEX

Alex-ID: agm063102018 · Space group: Immm (#71)

Basic Information

Formula
DyIn5Rh6
Alex-ID
agm063102018
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
208.46
ų
Cell a
7.9285
Å
Cell b
7.9285
Å
Cell c
7.9285
Å
α angle
146.52
°
β angle
130.03
°
γ angle
61.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyIn5Rh6
Dy
1.00 · 8.3%
In
5.00 · 41.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.5349
eV/atom
Corrected total energy
-68.9796
eV
Raw total energy
-68.9796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0697
eV
DOS at Fermi level
4.7751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_91_spg71

Decomposition

DyIn3Rh4 InRh

Computed at

2024-10-26 01:35:35.499981

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: agm063102018).

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 agm063102018
data_agm063102018
_cell_length_a     7.92854
_cell_length_b     7.92854
_cell_length_c     7.92854
_cell_angle_alpha  146.51797
_cell_angle_beta   130.02766
_cell_angle_gamma  61.49626
_cell_volume       208.46474
_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 0.00000 0.50000 0.50000 1.00000
  In1 In 0.83697 0.83697 0.00000 1.00000
  In2 In 0.66908 0.16908 0.50000 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
  In4 In 0.33092 0.83092 0.50000 1.00000
  In5 In 0.16303 0.16303 0.00000 1.00000
  Rh1 Rh 0.42559 0.66986 0.75573 1.00000
  Rh2 Rh 0.91413 0.66986 0.24427 1.00000
  Rh3 Rh 0.26302 0.00000 0.26302 1.00000
  Rh4 Rh 0.73698 0.00000 0.73698 1.00000
  Rh5 Rh 0.08587 0.33014 0.75573 1.00000
  Rh6 Rh 0.57441 0.33014 0.24427 1.00000
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