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Sc5(Cu6Ni)2

Alexandria ALEX

Alex-ID: agm005684477 · Space group: C2/m (#12)

Basic Information

Formula
Sc5(Cu6Ni)2
Alex-ID
agm005684477
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.01
ų
Cell a
6.3510
Å
Cell b
6.7255
Å
Cell c
7.3920
Å
α angle
62.94
°
β angle
88.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5(Cu6Ni)2
Sc
5.00 · 26.3%
Cu
12.00 · 63.2%
Ni
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1382
eV/atom
Formation energy
-0.0977
eV/atom
Corrected total energy
-95.0015
eV
Raw total energy
-95.0015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_38_spg12

Decomposition

Sc2CuNi3 Sc2Cu7 ScNi

Computed at

2023-06-26 07:57:24.855606

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: agm005684477).

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 agm005684477
data_agm005684477
_cell_length_a     6.35104
_cell_length_b     6.72550
_cell_length_c     7.39204
_cell_angle_alpha  62.94051
_cell_angle_beta   88.20466
_cell_angle_gamma  90.00000
_cell_volume       281.00612
_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 0.56171 0.75693 0.48613 1.00000
  Sc2 Sc 0.03630 0.68944 0.62112 1.00000
  Sc3 Sc 0.50000 0.00000 0.00000 1.00000
  Sc4 Sc 0.96370 0.31056 0.37888 1.00000
  Sc5 Sc 0.43829 0.24307 0.51387 1.00000
  Cu1 Cu 0.09163 0.09741 0.80519 1.00000
  Cu2 Cu 0.75529 0.32791 0.71633 1.00000
  Cu3 Cu 0.75529 0.95575 0.71633 1.00000
  Cu4 Cu 0.34605 0.40537 0.79121 1.00000
  Cu5 Cu 0.34605 0.80342 0.79121 1.00000
  Cu6 Cu 0.67344 0.55543 0.88914 1.00000
  Cu7 Cu 0.32656 0.44457 0.11086 1.00000
  Cu8 Cu 0.65395 0.59463 0.20879 1.00000
  Cu9 Cu 0.65395 0.19658 0.20879 1.00000
  Cu10 Cu 0.24471 0.67209 0.28367 1.00000
  Cu11 Cu 0.24471 0.04425 0.28367 1.00000
  Cu12 Cu 0.90837 0.90259 0.19481 1.00000
  Ni1 Ni 1.00000 0.68555 0.00000 1.00000
  Ni2 Ni 0.00000 0.31445 1.00000 1.00000
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