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Sc4CoNi3

Alexandria ALEX

Alex-ID: agm017995433 · Space group: R-3m (#166)

Basic Information

Formula
Sc4CoNi3
Alex-ID
agm017995433
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
125.74
ų
Cell a
7.7240
Å
Cell b
7.7240
Å
Cell c
7.7240
Å
α angle
33.60
°
β angle
33.60
°
γ angle
33.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4CoNi3
Sc
4.00 · 50.0%
Co
1.00 · 12.5%
Ni
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.4687
eV/atom
Corrected total energy
-53.5510
eV
Raw total energy
-53.5510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5572
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

Sc5CoNi4 Sc2CoNi

Computed at

2025-02-26 02:41:43

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: agm017995433).

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 agm017995433
data_agm017995433
_cell_length_a     7.72404
_cell_length_b     7.72404
_cell_length_c     7.72404
_cell_angle_alpha  33.60492
_cell_angle_beta   33.60492
_cell_angle_gamma  33.60492
_cell_volume       125.74398
_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 0.62604 0.62604 0.62604 1.00000
  Sc2 Sc 0.12381 0.12381 0.12381 1.00000
  Sc3 Sc 0.87619 0.87619 0.87619 1.00000
  Sc4 Sc 0.37396 0.37396 0.37396 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.25023 0.25023 0.25023 1.00000
  Ni2 Ni 0.74977 0.74977 0.74977 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
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