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Y2Zn3Ni12Rh

Alexandria ALEX

Alex-ID: agm004498569 · Space group: R-3m (#166)

Basic Information

Formula
Y2Zn3Ni12Rh
Alex-ID
agm004498569
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
259.61
ų
Cell a
11.9117
Å
Cell b
11.9117
Å
Cell c
11.9117
Å
α angle
24.70
°
β angle
24.70
°
γ angle
24.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Zn3Ni12Rh
Y
2.00 · 11.1%
Zn
3.00 · 16.7%
Ni
12.00 · 66.7%
Rh
1.00 · 5.6%

Energy & Stability

Energy above hull
0.3355
eV/atom
Formation energy
0.0259
eV/atom
Corrected total energy
-93.0520
eV
Raw total energy
-93.0520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.6767
Total magnetisation
0.0384
μB

Additional Information

Prototype ID

AB2C3D12_97_spg166

Decomposition

ZnNi YNi5 Zn2NiRh

Computed at

2022-06-21 18:31:26.514216

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: agm004498569).

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 agm004498569
data_agm004498569
_cell_length_a     11.91173
_cell_length_b     11.91173
_cell_length_c     11.91173
_cell_angle_alpha  24.70337
_cell_angle_beta   24.70337
_cell_angle_gamma  24.70337
_cell_volume       259.60560
_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 0.64214 0.64214 0.64214 1.00000
  Y2 Y 0.35786 0.35786 0.35786 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.39720 0.39720 0.86983 1.00000
  Ni2 Ni 0.89359 0.89359 0.38842 1.00000
  Ni3 Ni 0.38842 0.89359 0.89359 1.00000
  Ni4 Ni 0.86983 0.39720 0.39720 1.00000
  Ni5 Ni 0.89359 0.38842 0.89359 1.00000
  Ni6 Ni 0.39720 0.86983 0.39720 1.00000
  Ni7 Ni 0.60280 0.60280 0.13017 1.00000
  Ni8 Ni 0.10641 0.10641 0.61158 1.00000
  Ni9 Ni 0.61158 0.10641 0.10641 1.00000
  Ni10 Ni 0.13017 0.60280 0.60280 1.00000
  Ni11 Ni 0.10641 0.61158 0.10641 1.00000
  Ni12 Ni 0.60280 0.13017 0.60280 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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