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HEAS Data Platform · Materials Science Database

Sc3CuNi3

Alexandria ALEX

Alex-ID: agm005991398 · Space group: C2/m (#12)

Basic Information

Formula
Sc3CuNi3
Alex-ID
agm005991398
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.83
ų
Cell a
6.2816
Å
Cell b
6.2816
Å
Cell c
5.7661
Å
α angle
85.05
°
β angle
85.05
°
γ angle
89.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3CuNi3
Sc
6.00 · 42.9%
Cu
2.00 · 14.3%
Ni
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1835
eV/atom
Formation energy
-0.2656
eV/atom
Corrected total energy
-84.7309
eV
Raw total energy
-84.7309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
11.6186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_607_spg12

Decomposition

Sc2CuNi3 Sc2Cu7 ScNi

Computed at

2023-08-06 16:32:35.289439

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: agm005991398).

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 agm005991398
data_agm005991398
_cell_length_a     6.28162
_cell_length_b     6.28159
_cell_length_c     5.76608
_cell_angle_alpha  85.05106
_cell_angle_beta   85.05147
_cell_angle_gamma  89.60105
_cell_volume       225.82824
_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 0.09327 0.09327 0.73535 1.00000
  Sc2 Sc 0.42349 0.04624 0.24579 1.00000
  Sc3 Sc 0.04624 0.42350 0.24579 1.00000
  Sc4 Sc 0.57651 0.95376 0.75421 1.00000
  Sc5 Sc 0.95376 0.57650 0.75421 1.00000
  Sc6 Sc 0.90673 0.90673 0.26465 1.00000
  Cu1 Cu 0.40186 0.40185 0.87153 1.00000
  Cu2 Cu 0.59814 0.59815 0.12847 1.00000
  Ni1 Ni 0.36633 0.36632 0.47334 1.00000
  Ni2 Ni 0.25781 0.74219 0.50001 1.00000
  Ni3 Ni 0.74219 0.25781 0.49999 1.00000
  Ni4 Ni 0.24522 0.75478 0.99999 1.00000
  Ni5 Ni 0.75478 0.24522 0.00001 1.00000
  Ni6 Ni 0.63367 0.63368 0.52666 1.00000
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