Sc3(AlNi2)4

Alexandria ALEX

Alex-ID: agm005704111 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Sc3(AlNi2)4

Alex-ID

agm005704111

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

414.55

Å³

Cell a

8.3695

Cell b

8.3695

Cell c

8.3695

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sc3(AlNi2)4

6.00 · 20.0%

8.00 · 26.7%

16.00 · 53.3%

Energy & Stability

Energy above hull

0.0503

eV/atom

Formation energy

-0.5689

eV/atom

Corrected total energy

-177.5625

Raw total energy

-177.5625

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0001

DOS at Fermi level

16.3191

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C8_23_spg225

Decomposition

ScAl2Ni3 ScAlNi2 Sc6Al7Ni16

Computed at

2023-06-29 17:46:13.264994

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: agm005704111).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005704111
data_agm005704111
_cell_length_a     8.36947
_cell_length_b     8.36946
_cell_length_c     8.36947
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       414.55115
_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 0.73005 0.73005 0.26995 1.00000
  Sc2 Sc 0.26995 0.26995 0.73005 1.00000
  Sc3 Sc 0.73005 0.26995 0.26995 1.00000
  Sc4 Sc 0.26995 0.73005 0.73005 1.00000
  Sc5 Sc 0.73005 0.26995 0.73005 1.00000
  Sc6 Sc 0.26995 0.73005 0.26995 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Al4 Al 0.50000 0.00000 0.00000 1.00000
  Al5 Al 0.00000 0.50000 0.50000 1.00000
  Al6 Al 0.50000 0.00000 0.50000 1.00000
  Al7 Al 0.00000 0.50000 0.00000 1.00000
  Al8 Al 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.63234 0.12255 0.12255 1.00000
  Ni2 Ni 0.36766 0.87745 0.87745 1.00000
  Ni3 Ni 0.12255 0.12255 0.63234 1.00000
  Ni4 Ni 0.12255 0.12255 0.12255 1.00000
  Ni5 Ni 0.87745 0.87745 0.36766 1.00000
  Ni6 Ni 0.87745 0.87745 0.87745 1.00000
  Ni7 Ni 0.12255 0.63234 0.12255 1.00000
  Ni8 Ni 0.87745 0.36766 0.87745 1.00000
  Ni9 Ni 0.01471 0.32843 0.32843 1.00000
  Ni10 Ni 0.98529 0.67157 0.67157 1.00000
  Ni11 Ni 0.32843 0.32843 0.01471 1.00000
  Ni12 Ni 0.32843 0.32843 0.32843 1.00000
  Ni13 Ni 0.67157 0.67157 0.98529 1.00000
  Ni14 Ni 0.67157 0.67157 0.67157 1.00000
  Ni15 Ni 0.32843 0.01471 0.32843 1.00000
  Ni16 Ni 0.67157 0.98529 0.67157 1.00000

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