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Y3Zn2Ni

Alexandria ALEX

Alex-ID: agm032893141 · Space group: C2/m (#12)

Basic Information

Formula
Y3Zn2Ni
Alex-ID
agm032893141
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.65
ų
Cell a
4.9581
Å
Cell b
7.8602
Å
Cell c
7.8788
Å
α angle
101.73
°
β angle
108.36
°
γ angle
108.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Zn2Ni
Y
6.00 · 50.0%
Zn
4.00 · 33.3%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-0.3653
eV/atom
Corrected total energy
-59.8422
eV
Raw total energy
-59.8422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
7.6421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2535_spg2

Decomposition

YZn YNi

Computed at

2025-04-15 07:54:11

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: agm032893141).

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 agm032893141
data_agm032893141
_cell_length_a     4.95812
_cell_length_b     7.86018
_cell_length_c     7.87883
_cell_angle_alpha  101.72580
_cell_angle_beta   108.35581
_cell_angle_gamma  108.31144
_cell_volume       260.65044
_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 0.66958 0.57894 0.76097 1.00000
  Y2 Y 0.98406 0.73492 0.23278 1.00000
  Y3 Y 0.33042 0.42106 0.23903 1.00000
  Y4 Y 0.66281 0.08017 0.24561 1.00000
  Y5 Y 0.33719 0.91983 0.75439 1.00000
  Y6 Y 0.01594 0.26508 0.76722 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Zn3 Zn 0.67003 0.83550 0.50518 1.00000
  Zn4 Zn 0.32997 0.16450 0.49482 1.00000
  Ni1 Ni 0.65944 0.31333 0.00312 1.00000
  Ni2 Ni 0.34056 0.68667 0.99688 1.00000
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