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Dy4Ni2Rh

Alexandria ALEX

Alex-ID: agm003459367 · Space group: I4_1/amd (#141)

Basic Information

Formula
Dy4Ni2Rh
Alex-ID
agm003459367
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
330.29
ų
Cell a
7.5425
Å
Cell b
7.5423
Å
Cell c
7.5440
Å
α angle
109.66
°
β angle
109.63
°
γ angle
109.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Ni2Rh
Dy
8.00 · 57.1%
Ni
4.00 · 28.6%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1654
eV/atom
Formation energy
-0.3857
eV/atom
Corrected total energy
-80.0676
eV
Raw total energy
-80.0676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_139_spg141

Decomposition

Dy5Rh3 Dy7Rh3 DyNi

Computed at

2022-02-18 05:38:09.605625

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: agm003459367).

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 agm003459367
data_agm003459367
_cell_length_a     7.54247
_cell_length_b     7.54234
_cell_length_c     7.54397
_cell_angle_alpha  109.66164
_cell_angle_beta   109.63088
_cell_angle_gamma  109.13868
_cell_volume       330.29003
_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 0.92798 0.23433 0.30652 1.00000
  Dy2 Dy 0.32215 0.51568 0.19361 1.00000
  Dy3 Dy 0.92780 0.62146 0.69357 1.00000
  Dy4 Dy 0.76569 0.07218 0.69359 1.00000
  Dy5 Dy 0.37860 0.07211 0.30633 1.00000
  Dy6 Dy 0.32212 0.12858 0.80631 1.00000
  Dy7 Dy 0.48430 0.67794 0.80654 1.00000
  Dy8 Dy 0.87137 0.67773 0.19354 1.00000
  Ni1 Ni 0.62494 0.37501 0.74991 1.00000
  Ni2 Ni 0.62508 0.87501 0.25008 1.00000
  Ni3 Ni 0.62499 0.37492 0.24994 1.00000
  Ni4 Ni 0.12499 0.37507 0.75008 1.00000
  Rh1 Rh 0.24956 0.74950 0.50000 1.00000
  Rh2 Rh 0.00041 0.00048 0.00000 1.00000
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