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Sc4Ni3

Alexandria ALEX

Alex-ID: agm005485679 · Space group: P6/mmm (#191)

Basic Information

Formula
Sc4Ni3
Alex-ID
agm005485679
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
118.95
ų
Cell a
5.0758
Å
Cell b
5.0758
Å
Cell c
5.3313
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

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

Energy & Stability

Energy above hull
0.2311
eV/atom
Formation energy
-0.2175
eV/atom
Corrected total energy
-44.2000
eV
Raw total energy
-44.2000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1436
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4_119_spg191

Decomposition

Sc2Ni ScNi

Computed at

2023-03-18 01:49:36.161301

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: agm005485679).

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 agm005485679
data_agm005485679
_cell_length_a     5.07581
_cell_length_b     5.07581
_cell_length_c     5.33134
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       118.95379
_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 0.24296 1.00000
  Sc2 Sc 0.00000 0.00000 0.75704 1.00000
  Sc3 Sc 0.66667 0.33333 0.50000 1.00000
  Sc4 Sc 0.33333 0.66667 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
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