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HEAS Data Platform · Materials Science Database

Sc2Cu6Ni

Alexandria ALEX

Alex-ID: agm005673775 · Space group: C2/m (#12)

Basic Information

Formula
Sc2Cu6Ni
Alex-ID
agm005673775
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.61
ų
Cell a
3.6394
Å
Cell b
6.1576
Å
Cell c
6.2077
Å
α angle
109.53
°
β angle
107.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Cu6Ni
Sc
2.00 · 22.2%
Cu
6.00 · 66.7%
Ni
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
-0.1287
eV/atom
Corrected total energy
-44.5647
eV
Raw total energy
-44.5647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
3.7607
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

Sc2Cu7 ScNi2 Cu

Computed at

2023-07-09 08:26:55.029631

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: agm005673775).

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 agm005673775
data_agm005673775
_cell_length_a     3.63943
_cell_length_b     6.15760
_cell_length_c     6.20766
_cell_angle_alpha  109.52813
_cell_angle_beta   107.04607
_cell_angle_gamma  90.00000
_cell_volume       124.60908
_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 0.94068 0.18488 0.88136 1.00000
  Sc2 Sc 0.05932 0.81512 0.11864 1.00000
  Cu1 Cu 0.38506 0.82116 0.77011 1.00000
  Cu2 Cu 0.61494 0.17884 0.22989 1.00000
  Cu3 Cu 0.72931 0.82066 0.45861 1.00000
  Cu4 Cu 0.17160 0.49786 0.34321 1.00000
  Cu5 Cu 0.27069 0.17934 0.54139 1.00000
  Cu6 Cu 0.82840 0.50214 0.65679 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
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