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Y2Sc5ZnNi2

Alexandria ALEX

Alex-ID: agm033203044 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Y2Sc5ZnNi2
Alex-ID
agm033203044
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
433.88
ų
Cell a
11.3282
Å
Cell b
11.3282
Å
Cell c
3.3810
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Sc5ZnNi2
Y
4.00 · 20.0%
Sc
10.00 · 50.0%
Zn
2.00 · 10.0%
Ni
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-0.2724
eV/atom
Corrected total energy
-120.3072
eV
Raw total energy
-120.3072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
28.3401
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Sc2Ni Y2Zn Sc10Zn3Ni Y

Computed at

2025-02-12 22:47:22

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: agm033203044).

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 agm033203044
data_agm033203044
_cell_length_a     11.32820
_cell_length_b     11.32820
_cell_length_c     3.38102
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       433.88041
_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 0.31837 0.81837 0.00000 1.00000
  Y2 Y 0.68163 0.18163 0.00000 1.00000
  Y3 Y 0.81837 0.68163 0.00000 1.00000
  Y4 Y 0.18163 0.31837 0.00000 1.00000
  Sc1 Sc 0.79407 0.94214 0.50000 1.00000
  Sc2 Sc 0.20593 0.05786 0.50000 1.00000
  Sc3 Sc 0.94214 0.20593 0.50000 1.00000
  Sc4 Sc 0.29407 0.55786 0.50000 1.00000
  Sc5 Sc 0.05786 0.79407 0.50000 1.00000
  Sc6 Sc 0.70593 0.44214 0.50000 1.00000
  Sc7 Sc 0.44214 0.29407 0.50000 1.00000
  Sc8 Sc 0.55786 0.70593 0.50000 1.00000
  Sc9 Sc 0.50000 0.00000 0.50000 1.00000
  Sc10 Sc 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.87150 0.37150 0.00000 1.00000
  Ni2 Ni 0.12850 0.62850 0.00000 1.00000
  Ni3 Ni 0.37150 0.12850 0.00000 1.00000
  Ni4 Ni 0.62850 0.87150 0.00000 1.00000
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