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Y16AlZn3Ni4

Alexandria ALEX

Alex-ID: agm020754154 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Y16AlZn3Ni4
Alex-ID
agm020754154
Elements
4
Sites
24
Space group
R3m (#160)
Crystal system
trigonal
Volume
600.26
ų
Cell a
9.4620
Å
Cell b
9.4620
Å
Cell c
9.4620
Å
α angle
60.09
°
β angle
60.09
°
γ angle
60.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y16AlZn3Ni4
Y
16.00 · 66.7%
Al
1.00 · 4.2%
Zn
3.00 · 12.5%
Ni
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.2861
eV/atom
Corrected total energy
-140.9920
eV
Raw total energy
-140.9920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.7585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D16_19_spg160

Decomposition

Y3Ni2 YZn Y3Ni Y14(AlNi)3

Computed at

2024-11-01 12:57:38.879351

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: agm020754154).

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 agm020754154
data_agm020754154
_cell_length_a     9.46199
_cell_length_b     9.46199
_cell_length_c     9.46199
_cell_angle_alpha  60.09215
_cell_angle_beta   60.09215
_cell_angle_gamma  60.09215
_cell_volume       600.25833
_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 0.06281 0.43538 0.43538 1.00000
  Y2 Y 0.43538 0.06281 0.43538 1.00000
  Y3 Y 0.43538 0.43538 0.06281 1.00000
  Y4 Y 0.43561 0.06379 0.06379 1.00000
  Y5 Y 0.06379 0.43561 0.06379 1.00000
  Y6 Y 0.06379 0.06379 0.43561 1.00000
  Y7 Y 0.19080 0.80948 0.80948 1.00000
  Y8 Y 0.80948 0.19080 0.80948 1.00000
  Y9 Y 0.80948 0.80948 0.19080 1.00000
  Y10 Y 0.80714 0.19206 0.19206 1.00000
  Y11 Y 0.19206 0.80714 0.19206 1.00000
  Y12 Y 0.19206 0.19206 0.80714 1.00000
  Y13 Y 0.64734 0.64734 0.64734 1.00000
  Y14 Y 0.64760 0.64760 0.05709 1.00000
  Y15 Y 0.64760 0.05709 0.64760 1.00000
  Y16 Y 0.05709 0.64760 0.64760 1.00000
  Al1 Al 0.42391 0.42391 0.42391 1.00000
  Zn1 Zn 0.42152 0.42152 0.73512 1.00000
  Zn2 Zn 0.42152 0.73512 0.42152 1.00000
  Zn3 Zn 0.73512 0.42152 0.42152 1.00000
  Ni1 Ni 0.85685 0.85685 0.85685 1.00000
  Ni2 Ni 0.85690 0.85690 0.42991 1.00000
  Ni3 Ni 0.85690 0.42991 0.85690 1.00000
  Ni4 Ni 0.42991 0.85690 0.85690 1.00000
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