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Y6ZnNi2

Alexandria ALEX

Alex-ID: agm005697419 · Space group: Immm (#71)

Basic Information

Formula
Y6ZnNi2
Alex-ID
agm005697419
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
447.85
ų
Cell a
8.3537
Å
Cell b
8.3537
Å
Cell c
8.3537
Å
α angle
106.79
°
β angle
109.69
°
γ angle
111.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6ZnNi2
Y
12.00 · 66.7%
Zn
2.00 · 11.1%
Ni
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2878
eV/atom
Corrected total energy
-108.4297
eV
Raw total energy
-108.4297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0506
eV
DOS at Fermi level
19.0393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Y3Ni YZn Y3Ni2

Computed at

2023-07-08 22:28:31.484738

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: agm005697419).

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 agm005697419
data_agm005697419
_cell_length_a     8.35375
_cell_length_b     8.35375
_cell_length_c     8.35374
_cell_angle_alpha  106.79351
_cell_angle_beta   109.68806
_cell_angle_gamma  111.97349
_cell_volume       447.84969
_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 0.54005 0.71956 0.82049 1.00000
  Y2 Y 0.45995 0.28044 0.17951 1.00000
  Y3 Y 0.10093 0.28044 0.82049 1.00000
  Y4 Y 0.89907 0.71956 0.17951 1.00000
  Y5 Y 0.80761 0.76100 0.56861 1.00000
  Y6 Y 0.19239 0.23900 0.43139 1.00000
  Y7 Y 0.19238 0.76100 0.95338 1.00000
  Y8 Y 0.80762 0.23900 0.04662 1.00000
  Y9 Y 0.69282 0.36688 0.67406 1.00000
  Y10 Y 0.30718 0.63312 0.32594 1.00000
  Y11 Y 0.30718 0.98124 0.67406 1.00000
  Y12 Y 0.69282 0.01876 0.32594 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.38153 0.88153 1.00000
  Ni2 Ni 0.50000 0.61847 0.11847 1.00000
  Ni3 Ni 0.65390 1.00000 0.65390 1.00000
  Ni4 Ni 0.34610 0.00000 0.34610 1.00000
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