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Y6Zn5Ni

Alexandria ALEX

Alex-ID: agm014201442 · Space group: Immm (#71)

Basic Information

Formula
Y6Zn5Ni
Alex-ID
agm014201442
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
268.28
ų
Cell a
8.6815
Å
Cell b
8.6815
Å
Cell c
8.6815
Å
α angle
146.42
°
β angle
131.57
°
γ angle
60.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Zn5Ni
Y
6.00 · 50.0%
Zn
5.00 · 41.7%
Ni
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-0.3588
eV/atom
Corrected total energy
-55.2595
eV
Raw total energy
-55.2595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
9.8492
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

YZn YNi

Computed at

2025-02-27 12:46:27

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: agm014201442).

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 agm014201442
data_agm014201442
_cell_length_a     8.68151
_cell_length_b     8.68151
_cell_length_c     8.68151
_cell_angle_alpha  146.41783
_cell_angle_beta   131.56693
_cell_angle_gamma  60.22548
_cell_volume       268.27778
_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 0.91822 0.16214 0.75608 1.00000
  Y2 Y 0.40605 0.16214 0.24392 1.00000
  Y3 Y 0.76019 0.50000 0.26019 1.00000
  Y4 Y 0.23981 0.50000 0.73981 1.00000
  Y5 Y 0.59395 0.83786 0.75608 1.00000
  Y6 Y 0.08178 0.83786 0.24392 1.00000
  Zn1 Zn 0.82493 0.32493 0.50000 1.00000
  Zn2 Zn 0.66805 0.66805 0.00000 1.00000
  Zn3 Zn 0.50000 0.00000 0.50000 1.00000
  Zn4 Zn 0.33195 0.33195 0.00000 1.00000
  Zn5 Zn 0.17507 0.67507 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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