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Sc4Ni3

Alexandria ALEX

Alex-ID: agm005486619 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc4Ni3
Alex-ID
agm005486619
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
126.07
ų
Cell a
12.0124
Å
Cell b
12.0124
Å
Cell c
12.0124
Å
α angle
164.35
°
β angle
164.35
°
γ angle
22.20
°

Composition

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

Energy & Stability

Energy above hull
0.1779
eV/atom
Formation energy
-0.2706
eV/atom
Corrected total energy
-44.5721
eV
Raw total energy
-44.5721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
6.6654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_125_spg139

Decomposition

Sc2Ni ScNi

Computed at

2023-03-18 04:36:09.271789

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: agm005486619).

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 agm005486619
data_agm005486619
_cell_length_a     12.01242
_cell_length_b     12.01242
_cell_length_c     12.01242
_cell_angle_alpha  164.35311
_cell_angle_beta   164.35311
_cell_angle_gamma  22.19791
_cell_volume       126.06692
_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 0.83082 0.83082 0.00000 1.00000
  Sc2 Sc 0.56282 0.56282 0.00000 1.00000
  Sc3 Sc 0.43718 0.43718 0.00000 1.00000
  Sc4 Sc 0.16918 0.16918 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.71990 0.71990 0.00000 1.00000
  Ni3 Ni 0.28010 0.28010 0.00000 1.00000
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