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Sc6Co2Cu3Ni

Alexandria ALEX

Alex-ID: agm048124302 · Space group: P2/m (#10)

Basic Information

Formula
Sc6Co2Cu3Ni
Alex-ID
agm048124302
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
196.89
ų
Cell a
3.1992
Å
Cell b
7.1913
Å
Cell c
9.0644
Å
α angle
70.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Co2Cu3Ni
Sc
6.00 · 50.0%
Co
2.00 · 16.7%
Cu
3.00 · 25.0%
Ni
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-0.3231
eV/atom
Corrected total energy
-74.3774
eV
Raw total energy
-74.3774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.4734
Total magnetisation
0.6666
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

Sc4Cu3Ni Sc2CoCu Sc6Co3Cu2Ni

Computed at

2024-11-13 14:57:09.202154

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: agm048124302).

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 agm048124302
data_agm048124302
_cell_length_a     3.19924
_cell_length_b     7.19128
_cell_length_c     9.06441
_cell_angle_alpha  70.76026
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.89410
_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 0.00000 0.32932 0.91144 1.00000
  Sc2 Sc 0.00000 0.65805 0.57933 1.00000
  Sc3 Sc 0.00000 0.67068 0.08856 1.00000
  Sc4 Sc 0.00000 0.99098 0.24891 1.00000
  Sc5 Sc 0.00000 0.00902 0.75109 1.00000
  Sc6 Sc 0.00000 0.34195 0.42067 1.00000
  Co1 Co 0.50000 0.33240 0.66755 1.00000
  Co2 Co 0.50000 0.66760 0.33245 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.33322 0.16724 1.00000
  Cu3 Cu 0.50000 0.66678 0.83276 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
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