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Sc3Zn9Ni2

Alexandria ALEX

Alex-ID: agm005603864 · Space group: Immm (#71)

Basic Information

Formula
Sc3Zn9Ni2
Alex-ID
agm005603864
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
221.67
ų
Cell a
4.2420
Å
Cell b
7.6035
Å
Cell c
7.6035
Å
α angle
74.89
°
β angle
73.80
°
γ angle
73.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Zn9Ni2
Sc
3.00 · 21.4%
Zn
9.00 · 64.3%
Ni
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.3063
eV/atom
Corrected total energy
-46.3552
eV
Raw total energy
-46.3552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7074
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C9_135_spg71

Decomposition

Sc2Zn3Ni2 Sc(Zn2Ni)4 ScZn3

Computed at

2023-06-14 23:00:58.816798

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: agm005603864).

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 agm005603864
data_agm005603864
_cell_length_a     4.24196
_cell_length_b     7.60348
_cell_length_c     7.60348
_cell_angle_alpha  74.89039
_cell_angle_beta   73.80252
_cell_angle_gamma  73.80252
_cell_volume       221.66714
_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
  Sc2 Sc 0.70190 0.29810 0.29810 1.00000
  Sc3 Sc 0.29810 0.70190 0.70190 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.64068 0.99422 0.72441 1.00000
  Zn3 Zn 0.35932 0.00578 0.27559 1.00000
  Zn4 Zn 0.64068 0.72441 0.99422 1.00000
  Zn5 Zn 0.35932 0.27559 0.00578 1.00000
  Zn6 Zn 0.86739 0.85490 0.41031 1.00000
  Zn7 Zn 0.13261 0.14510 0.58969 1.00000
  Zn8 Zn 0.86739 0.41031 0.85490 1.00000
  Zn9 Zn 0.13261 0.58969 0.14510 1.00000
  Ni1 Ni 0.50000 0.34795 0.65205 1.00000
  Ni2 Ni 0.50000 0.65205 0.34795 1.00000
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