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Sc(Zn3Ni2)2

Alexandria ALEX

Alex-ID: agm003662057 · Space group: I-42m (#121)

Basic Information

Formula
Sc(Zn3Ni2)2
Alex-ID
agm003662057
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
171.21
ų
Cell a
6.2674
Å
Cell b
6.2674
Å
Cell c
6.2674
Å
α angle
88.18
°
β angle
121.06
°
γ angle
121.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(Zn3Ni2)2
Sc
1.00 · 9.1%
Zn
6.00 · 54.5%
Ni
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1821
eV/atom
Formation energy
-0.1148
eV/atom
Corrected total energy
-38.3993
eV
Raw total energy
-38.3993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2989
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Sc6Zn4Ni13 Sc(Zn2Ni)4 ZnNi

Computed at

2022-04-08 13:12:05.545221

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: agm003662057).

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 agm003662057
data_agm003662057
_cell_length_a     6.26742
_cell_length_b     6.26742
_cell_length_c     6.26742
_cell_angle_alpha  88.17952
_cell_angle_beta   121.05656
_cell_angle_gamma  121.05656
_cell_volume       171.20698
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 1.00000 0.89444 0.52451 1.00000
  Zn2 Zn 1.00000 0.52451 0.89444 1.00000
  Zn3 Zn 0.63007 0.10556 0.10556 1.00000
  Zn4 Zn 0.50000 0.00000 0.50000 1.00000
  Zn5 Zn 0.36993 0.47549 0.47549 1.00000
  Zn6 Zn 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 1.00000 0.26241 0.59850 1.00000
  Ni2 Ni 0.66391 0.40150 0.40150 1.00000
  Ni3 Ni 1.00000 0.59850 0.26241 1.00000
  Ni4 Ni 0.33609 0.73759 0.73759 1.00000
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