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Y2Zn3Ni12Pt

Alexandria ALEX

Alex-ID: agm004495033 · Space group: R-3m (#166)

Basic Information

Formula
Y2Zn3Ni12Pt
Alex-ID
agm004495033
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
261.18
ų
Cell a
11.9799
Å
Cell b
11.9799
Å
Cell c
11.9799
Å
α angle
24.56
°
β angle
24.56
°
γ angle
24.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Zn3Ni12Pt
Y
2.00 · 11.1%
Zn
3.00 · 16.7%
Ni
12.00 · 66.7%
Pt
1.00 · 5.6%

Energy & Stability

Energy above hull
0.3141
eV/atom
Formation energy
-0.0150
eV/atom
Corrected total energy
-92.5262
eV
Raw total energy
-92.5262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
25.4337
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D12_97_spg166

Decomposition

YNi5 YPt2 ZnNi Ni

Computed at

2022-06-21 18:55:27.775613

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: agm004495033).

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 agm004495033
data_agm004495033
_cell_length_a     11.97989
_cell_length_b     11.97989
_cell_length_c     11.97989
_cell_angle_alpha  24.56007
_cell_angle_beta   24.56007
_cell_angle_gamma  24.56007
_cell_volume       261.17655
_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 0.64113 0.64113 0.64113 1.00000
  Y2 Y 0.35887 0.35887 0.35887 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 0.39713 0.39713 0.86937 1.00000
  Ni2 Ni 0.89391 0.89391 0.38947 1.00000
  Ni3 Ni 0.38947 0.89391 0.89391 1.00000
  Ni4 Ni 0.86937 0.39713 0.39713 1.00000
  Ni5 Ni 0.89391 0.38947 0.89391 1.00000
  Ni6 Ni 0.39713 0.86937 0.39713 1.00000
  Ni7 Ni 0.60287 0.60287 0.13063 1.00000
  Ni8 Ni 0.10609 0.10609 0.61053 1.00000
  Ni9 Ni 0.61053 0.10609 0.10609 1.00000
  Ni10 Ni 0.13063 0.60287 0.60287 1.00000
  Ni11 Ni 0.10609 0.61053 0.10609 1.00000
  Ni12 Ni 0.60287 0.13063 0.60287 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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