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Sc5Al2Co2Ni

Alexandria ALEX

Alex-ID: agm005140443 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sc5Al2Co2Ni
Alex-ID
agm005140443
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
357.64
ų
Cell a
3.2408
Å
Cell b
10.5050
Å
Cell c
10.5050
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Al2Co2Ni
Sc
10.00 · 50.0%
Al
4.00 · 20.0%
Co
4.00 · 20.0%
Ni
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1125
eV/atom
Formation energy
-0.3462
eV/atom
Corrected total energy
-125.2836
eV
Raw total energy
-125.2836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0113
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Sc14(AlCo)3 Sc2AlNi2 Sc11Al9Ni4 Sc2AlCo2

Computed at

2022-07-25 13:01:09.781194

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: agm005140443).

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 agm005140443
data_agm005140443
_cell_length_a     3.24081
_cell_length_b     10.50504
_cell_length_c     10.50504
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       357.64207
_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 0.50000 0.19791 0.07116 1.00000
  Sc2 Sc 0.50000 0.80209 0.92884 1.00000
  Sc3 Sc 0.50000 0.07116 0.80209 1.00000
  Sc4 Sc 0.50000 0.69791 0.42884 1.00000
  Sc5 Sc 0.50000 0.92884 0.19791 1.00000
  Sc6 Sc 0.50000 0.30209 0.57116 1.00000
  Sc7 Sc 0.50000 0.57116 0.69791 1.00000
  Sc8 Sc 0.50000 0.42884 0.30209 1.00000
  Sc9 Sc 0.50000 0.50000 0.00000 1.00000
  Sc10 Sc 0.50000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.67575 0.17575 1.00000
  Al2 Al 0.00000 0.32425 0.82425 1.00000
  Al3 Al 0.00000 0.17575 0.32425 1.00000
  Al4 Al 0.00000 0.82425 0.67575 1.00000
  Co1 Co 0.00000 0.13721 0.63721 1.00000
  Co2 Co 0.00000 0.86279 0.36279 1.00000
  Co3 Co 0.00000 0.63721 0.86279 1.00000
  Co4 Co 0.00000 0.36279 0.13721 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
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