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Y3Ni5Rh

Alexandria ALEX

Alex-ID: agm072284401 · Space group: P1 (#1)

Basic Information

Formula
Y3Ni5Rh
Alex-ID
agm072284401
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
154.89
ų
Cell a
5.4403
Å
Cell b
5.5250
Å
Cell c
5.8908
Å
α angle
108.47
°
β angle
112.07
°
γ angle
88.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ni5Rh
Y
3.00 · 33.3%
Ni
5.00 · 55.6%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1467
eV/atom
Formation energy
-0.3586
eV/atom
Corrected total energy
-58.8877
eV
Raw total energy
-58.8877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0474
eV
DOS at Fermi level
7.0740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_875_spg8

Decomposition

YNi3 Y15Ni32 YRh

Computed at

2024-09-24 16:38:02.104471

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: agm072284401).

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 agm072284401
data_agm072284401
_cell_length_a     5.44029
_cell_length_b     5.52504
_cell_length_c     5.89082
_cell_angle_alpha  108.47305
_cell_angle_beta   112.06599
_cell_angle_gamma  88.11329
_cell_volume       154.89132
_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
  Y1 Y 0.06603 0.51339 0.99231 1.00000
  Y2 Y 0.48749 0.10166 0.30436 1.00000
  Y3 Y 0.07215 0.89607 0.60654 1.00000
  Ni1 Ni 0.51663 0.66328 0.90669 1.00000
  Ni2 Ni 0.72220 0.48360 0.24298 1.00000
  Ni3 Ni 0.15144 0.37983 0.51787 1.00000
  Ni4 Ni 0.55704 0.72742 0.55437 1.00000
  Ni5 Ni 0.51871 0.20405 0.80641 1.00000
  Rh1 Rh 0.90932 0.03067 0.06997 1.00000
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