Navigation

HEAS Data Platform · Materials Science Database

DyNi4Rh5

Alexandria ALEX

Alex-ID: agm012895885 · Space group: P-1 (#2)

Basic Information

Formula
DyNi4Rh5
Alex-ID
agm012895885
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
140.71
ų
Cell a
4.6796
Å
Cell b
5.3818
Å
Cell c
6.0816
Å
α angle
76.48
°
β angle
75.88
°
γ angle
74.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyNi4Rh5
Dy
1.00 · 10.0%
Ni
4.00 · 40.0%
Rh
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1274
eV/atom
Formation energy
-0.1048
eV/atom
Corrected total energy
-65.5441
eV
Raw total energy
-65.5441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
14.7883
Total magnetisation
3.3098
μB

Additional Information

Prototype ID

AB4C5_427_spg2

Decomposition

DyRh3 Rh Ni

Computed at

2024-07-11 05:22:43.449797

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: agm012895885).

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 agm012895885
data_agm012895885
_cell_length_a     4.67956
_cell_length_b     5.38182
_cell_length_c     6.08160
_cell_angle_alpha  76.48454
_cell_angle_beta   75.87970
_cell_angle_gamma  74.36881
_cell_volume       140.70849
_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 0.00000 0.00000 1.00000
  Ni1 Ni 0.29345 0.68777 0.41764 1.00000
  Ni2 Ni 0.89278 0.11733 0.22605 1.00000
  Ni3 Ni 0.70655 0.31223 0.58236 1.00000
  Ni4 Ni 0.10722 0.88267 0.77395 1.00000
  Rh1 Rh 0.70220 0.80191 0.57694 1.00000
  Rh2 Rh 0.92645 0.59806 0.19258 1.00000
  Rh3 Rh 0.07355 0.40194 0.80742 1.00000
  Rh4 Rh 0.50000 0.50000 0.00000 1.00000
  Rh5 Rh 0.29780 0.19809 0.42306 1.00000
Get direct link