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Sc5Cu2Ni3

Alexandria ALEX

Alex-ID: agm033642011 · Space group: P4/m (#83)

Alexandria Database API

Basic Information

Formula
Sc5Cu2Ni3
Alex-ID
agm033642011
Elements
3
Sites
20
Space group
P4/m (#83)
Crystal system
tetragonal
Volume
329.09
ų
Cell a
10.1313
Å
Cell b
10.1313
Å
Cell c
3.2062
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Cu2Ni3
Sc
10.00 · 50.0%
Cu
4.00 · 20.0%
Ni
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-0.3953
eV/atom
Corrected total energy
-122.5650
eV
Raw total energy
-122.5650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_887_spg83

Decomposition

Sc4Cu3Ni ScNi

Computed at

2025-02-03 03:04:59

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: agm033642011).

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 agm033642011
data_agm033642011
_cell_length_a     10.13129
_cell_length_b     10.13129
_cell_length_c     3.20617
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       329.09152
_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 0.80399 0.90141 0.50000 1.00000
  Sc2 Sc 0.19601 0.09859 0.50000 1.00000
  Sc3 Sc 0.90141 0.19601 0.50000 1.00000
  Sc4 Sc 0.40057 0.70078 0.50000 1.00000
  Sc5 Sc 0.09859 0.80399 0.50000 1.00000
  Sc6 Sc 0.59943 0.29922 0.50000 1.00000
  Sc7 Sc 0.29922 0.40057 0.50000 1.00000
  Sc8 Sc 0.70078 0.59943 0.50000 1.00000
  Sc9 Sc 0.50000 0.00000 0.50000 1.00000
  Sc10 Sc 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.80095 0.39691 0.00000 1.00000
  Cu2 Cu 0.19905 0.60309 0.00000 1.00000
  Cu3 Cu 0.39691 0.19905 0.00000 1.00000
  Cu4 Cu 0.60309 0.80095 0.00000 1.00000
  Ni1 Ni 0.29884 0.90142 0.00000 1.00000
  Ni2 Ni 0.70116 0.09858 0.00000 1.00000
  Ni3 Ni 0.90142 0.70116 0.00000 1.00000
  Ni4 Ni 0.09858 0.29884 0.00000 1.00000
  Ni5 Ni 0.00000 0.00000 0.00000 1.00000
  Ni6 Ni 0.50000 0.50000 0.00000 1.00000
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