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Y2NiRh3

Alexandria ALEX

Alex-ID: agm005682196 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Y2NiRh3
Alex-ID
agm005682196
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
210.58
ų
Cell a
5.3827
Å
Cell b
5.3827
Å
Cell c
8.3922
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2NiRh3
Y
4.00 · 33.3%
Ni
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-0.6283
eV/atom
Corrected total energy
-89.0685
eV
Raw total energy
-89.0685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
13.3641
Total magnetisation
0.9199
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

Y2NiRh3

Computed at

2023-08-23 14:10:59.405508

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: agm005682196).

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 agm005682196
data_agm005682196
_cell_length_a     5.38272
_cell_length_b     5.38272
_cell_length_c     8.39223
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       210.57741
_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 0.66667 0.33333 0.43732 1.00000
  Y2 Y 0.33333 0.66667 0.56268 1.00000
  Y3 Y 0.33333 0.66667 0.93732 1.00000
  Y4 Y 0.66667 0.33333 0.06268 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.16615 0.33230 0.25000 1.00000
  Rh2 Rh 0.33230 0.16615 0.75000 1.00000
  Rh3 Rh 0.83385 0.66770 0.75000 1.00000
  Rh4 Rh 0.16615 0.83385 0.25000 1.00000
  Rh5 Rh 0.83385 0.16615 0.75000 1.00000
  Rh6 Rh 0.66770 0.83385 0.25000 1.00000
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