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Y6Ni2Rh

Alexandria ALEX

Alex-ID: agm005697463 · Space group: Immm (#71)

Basic Information

Formula
Y6Ni2Rh
Alex-ID
agm005697463
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
432.86
ų
Cell a
8.2539
Å
Cell b
8.2539
Å
Cell c
8.2539
Å
α angle
109.30
°
β angle
109.54
°
γ angle
109.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Ni2Rh
Y
12.00 · 66.7%
Ni
4.00 · 22.2%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.3927
eV/atom
Corrected total energy
-122.4645
eV
Raw total energy
-122.4644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
16.9884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Y3Ni2 Y3Rh

Computed at

2023-07-08 22:35:51.951068

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: agm005697463).

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 agm005697463
data_agm005697463
_cell_length_a     8.25386
_cell_length_b     8.25386
_cell_length_c     8.25386
_cell_angle_alpha  109.30378
_cell_angle_beta   109.54323
_cell_angle_gamma  109.56678
_cell_volume       432.85900
_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 0.43684 0.26202 0.17482 1.00000
  Y2 Y 0.56316 0.73798 0.82518 1.00000
  Y3 Y 0.91280 0.73798 0.17482 1.00000
  Y4 Y 0.08720 0.26202 0.82518 1.00000
  Y5 Y 0.18437 0.74232 0.92669 1.00000
  Y6 Y 0.81563 0.25769 0.07332 1.00000
  Y7 Y 0.81563 0.74231 0.55794 1.00000
  Y8 Y 0.18437 0.25768 0.44206 1.00000
  Y9 Y 0.30999 0.98191 0.67192 1.00000
  Y10 Y 0.69001 0.01809 0.32808 1.00000
  Y11 Y 0.69001 0.36192 0.67192 1.00000
  Y12 Y 0.30999 0.63807 0.32808 1.00000
  Ni1 Ni 0.50000 0.38149 0.88149 1.00000
  Ni2 Ni 0.50000 0.61851 0.11851 1.00000
  Ni3 Ni 0.33759 0.00000 0.33759 1.00000
  Ni4 Ni 0.66241 1.00000 0.66241 1.00000
  Rh1 Rh 0.99999 0.50000 0.49999 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
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