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DyRh2

Alexandria ALEX

Alex-ID: agm010216611 · Space group: I4_1/amd (#141)

Basic Information

Formula
DyRh2
Alex-ID
agm010216611
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
124.01
ų
Cell a
7.9622
Å
Cell b
7.9622
Å
Cell c
7.9622
Å
α angle
150.25
°
β angle
150.25
°
γ angle
42.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyRh2
Dy
2.00 · 33.3%
Rh
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2790
eV/atom
Formation energy
-0.4750
eV/atom
Corrected total energy
-41.4635
eV
Raw total energy
-41.4635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
6.1452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_47_spg12

Decomposition

DyRh2

Computed at

2024-06-01 10:23:38.031431

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: agm010216611).

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 agm010216611
data_agm010216611
_cell_length_a     7.96219
_cell_length_b     7.96219
_cell_length_c     7.96219
_cell_angle_alpha  150.24604
_cell_angle_beta   150.24604
_cell_angle_gamma  42.58036
_cell_volume       124.01134
_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 0.25000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.41821 0.41821 0.00000 1.00000
  Rh2 Rh 0.58179 0.58179 0.00000 1.00000
  Rh3 Rh 0.16821 0.66821 0.50000 1.00000
  Rh4 Rh 0.33179 0.83179 0.50000 1.00000
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