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Y2Zn12Ni5

Alexandria ALEX

Alex-ID: agm005676711 · Space group: R-3m (#166)

Basic Information

Formula
Y2Zn12Ni5
Alex-ID
agm005676711
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
283.77
ų
Cell a
6.6100
Å
Cell b
6.6100
Å
Cell c
6.6100
Å
α angle
83.59
°
β angle
83.59
°
γ angle
83.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Zn12Ni5
Y
2.00 · 10.5%
Zn
12.00 · 63.2%
Ni
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-0.2889
eV/atom
Corrected total energy
-62.6727
eV
Raw total energy
-62.6727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0001
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B5C12_0_spg166

Decomposition

Y2Zn13Ni4 Y(Zn2Ni)4 YZn3Ni2

Computed at

2023-06-26 01:46:22.990829

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: agm005676711).

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 agm005676711
data_agm005676711
_cell_length_a     6.61005
_cell_length_b     6.61005
_cell_length_c     6.61005
_cell_angle_alpha  83.58749
_cell_angle_beta   83.58748
_cell_angle_gamma  83.58748
_cell_volume       283.76530
_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 0.66912 0.66912 0.66912 1.00000
  Y2 Y 0.33088 0.33088 0.33088 1.00000
  Zn1 Zn 0.28684 0.71316 1.00000 1.00000
  Zn2 Zn 0.71316 0.00000 0.28684 1.00000
  Zn3 Zn 1.00000 0.28684 0.71316 1.00000
  Zn4 Zn 0.71316 0.28684 0.00000 1.00000
  Zn5 Zn 0.28684 1.00000 0.71316 1.00000
  Zn6 Zn 0.00000 0.71316 0.28684 1.00000
  Zn7 Zn 0.34455 0.34455 0.85892 1.00000
  Zn8 Zn 0.34455 0.85892 0.34455 1.00000
  Zn9 Zn 0.85892 0.34455 0.34455 1.00000
  Zn10 Zn 0.65545 0.14108 0.65545 1.00000
  Zn11 Zn 0.65545 0.65545 0.14108 1.00000
  Zn12 Zn 0.14108 0.65545 0.65545 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
  Ni4 Ni 0.89843 0.89843 0.89843 1.00000
  Ni5 Ni 0.10157 0.10157 0.10157 1.00000
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