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HEAS Data Platform · Materials Science Database

Sc4Ni3

Alexandria ALEX

Alex-ID: agm044778048 · Space group: I-43m (#217)

Basic Information

Formula
Sc4Ni3
Alex-ID
agm044778048
Elements
2
Sites
7
Space group
I-43m (#217)
Crystal system
cubic
Volume
124.21
ų
Cell a
5.4441
Å
Cell b
5.4441
Å
Cell c
5.4441
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Ni3
Sc
4.00 · 57.1%
Ni
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-0.3783
eV/atom
Corrected total energy
-45.3259
eV
Raw total energy
-45.3259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_18_spg146

Decomposition

Sc2Ni ScNi

Computed at

2025-06-27 09:36:19

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: agm044778048).

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 agm044778048
data_agm044778048
_cell_length_a     5.44406
_cell_length_b     5.44406
_cell_length_c     5.44406
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       124.20727
_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 0.57778 0.00000 1.00000
  Sc2 Sc 0.57778 0.00000 0.00000 1.00000
  Sc3 Sc 0.00000 0.00000 0.57778 1.00000
  Sc4 Sc 0.42222 0.42222 0.42222 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Ni3 Ni 0.50000 0.00000 0.50000 1.00000
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