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HEAS Data Platform · Materials Science Database

Sc3ZnNi2

Alexandria ALEX

Alex-ID: agm034442815 · Space group: Cmmm (#65)

Basic Information

Formula
Sc3ZnNi2
Alex-ID
agm034442815
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
100.97
ų
Cell a
7.1329
Å
Cell b
7.1329
Å
Cell c
3.2755
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3ZnNi2
Sc
3.00 · 50.0%
Zn
1.00 · 16.7%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.4463
eV/atom
Corrected total energy
-34.5186
eV
Raw total energy
-34.5186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7117
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_871_spg71

Decomposition

ScZn ScNi

Computed at

2025-04-15 09:07:38

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: agm034442815).

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 agm034442815
data_agm034442815
_cell_length_a     7.13291
_cell_length_b     7.13291
_cell_length_c     3.27547
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.70620
_cell_volume       100.97385
_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 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.17296 0.82704 0.50000 1.00000
  Sc3 Sc 0.82704 0.17296 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.66460 0.33540 0.00000 1.00000
  Ni2 Ni 0.33540 0.66460 0.00000 1.00000
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