Sc2(Al3Co)3

Alexandria ALEX

Alex-ID: agm003237643 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Sc2(Al3Co)3

Alex-ID

agm003237643

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

418.40

Å³

Cell a

7.2727

Cell b

7.2727

Cell c

9.0879

α angle

90.00

β angle

90.00

γ angle

119.49

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sc2(Al3Co)3

4.00 · 14.3%

18.00 · 64.3%

6.00 · 21.4%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.5623

eV/atom

Corrected total energy

-151.2340

Raw total energy

-151.2340

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0054

DOS at Fermi level

14.9238

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C9_2_spg63

Decomposition

Sc2(Al3Co)3

Computed at

2021-12-12 18:50:42.848949

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: agm003237643).

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 agm003237643
data_agm003237643
_cell_length_a     7.27269
_cell_length_b     7.27269
_cell_length_c     9.08785
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.48914
_cell_volume       418.40249
_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 0.99422 0.67243 0.25000 1.00000
  Sc2 Sc 0.00578 0.32757 0.75000 1.00000
  Sc3 Sc 0.67243 0.99422 0.25000 1.00000
  Sc4 Sc 0.32757 0.00578 0.75000 1.00000
  Al1 Al 0.99480 0.33506 0.07376 1.00000
  Al2 Al 0.00520 0.66494 0.92624 1.00000
  Al3 Al 0.00520 0.66494 0.57376 1.00000
  Al4 Al 0.33506 0.99480 0.42624 1.00000
  Al5 Al 0.99480 0.33506 0.42624 1.00000
  Al6 Al 0.66494 0.00520 0.57376 1.00000
  Al7 Al 0.66494 0.00520 0.92624 1.00000
  Al8 Al 0.33506 0.99480 0.07376 1.00000
  Al9 Al 0.33961 0.56106 0.25000 1.00000
  Al10 Al 0.66039 0.43894 0.75000 1.00000
  Al11 Al 0.56106 0.33961 0.25000 1.00000
  Al12 Al 0.43894 0.66039 0.75000 1.00000
  Al13 Al 0.32948 0.32948 0.54787 1.00000
  Al14 Al 0.67052 0.67052 0.45213 1.00000
  Al15 Al 0.67052 0.67052 0.04787 1.00000
  Al16 Al 0.32948 0.32948 0.95213 1.00000
  Al17 Al 0.11703 0.11703 0.25000 1.00000
  Al18 Al 0.88297 0.88297 0.75000 1.00000
  Co1 Co 0.67134 0.32866 0.00000 1.00000
  Co2 Co 0.32866 0.67134 0.00000 1.00000
  Co3 Co 0.32866 0.67134 0.50000 1.00000
  Co4 Co 0.67134 0.32866 0.50000 1.00000
  Co5 Co 0.00000 0.00000 0.00000 1.00000
  Co6 Co 0.00000 0.00000 0.50000 1.00000

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