Sc2AlFe(Co2B)2

Alexandria ALEX

Alex-ID: agm011324813 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula

Sc2AlFe(Co2B)2

Alex-ID

agm011324813

Elements

Sites

Space group

P2/m (#10)

Crystal system

monoclinic

Volume

226.22

Å³

Cell a

2.9132

Cell b

8.8215

Cell c

8.8027

α angle

90.15

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sc2AlFe(Co2B)2

4.00 · 20.0%

2.00 · 10.0%

8.00 · 40.0%

4.00 · 20.0%

Energy & Stability

Energy above hull

0.0181

eV/atom

Formation energy

-0.5327

eV/atom

Corrected total energy

-144.0967

Raw total energy

-144.0967

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0002

DOS at Fermi level

14.9389

Total magnetisation

1.0026

μB

Additional Information

Prototype ID

ABC2D2E4_11_spg10

Decomposition

Fe2B ScFeB2 Sc2AlCo5B2 ScFe2 AlCo

Computed at

2024-04-06 15:32:36

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: agm011324813).

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 agm011324813
data_agm011324813
_cell_length_a     2.91317
_cell_length_b     8.82154
_cell_length_c     8.80267
_cell_angle_alpha  90.15443
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.21546
_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 0.82369 0.17538 1.00000
  Sc2 Sc 0.00000 0.17631 0.82462 1.00000
  Sc3 Sc 0.00000 0.67721 0.67721 1.00000
  Sc4 Sc 0.00000 0.32279 0.32279 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.27798 0.06826 1.00000
  Fe2 Fe 0.50000 0.72202 0.93174 1.00000
  Co1 Co 0.50000 0.22317 0.56865 1.00000
  Co2 Co 0.50000 0.77683 0.43135 1.00000
  Co3 Co 0.50000 0.43161 0.77663 1.00000
  Co4 Co 0.50000 0.56839 0.22337 1.00000
  Co5 Co 0.50000 0.93249 0.72216 1.00000
  Co6 Co 0.50000 0.06751 0.27784 1.00000
  Co7 Co 0.50000 0.00000 0.00000 1.00000
  Co8 Co 0.50000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.37977 0.62047 1.00000
  B2 B 0.00000 0.62023 0.37953 1.00000
  B3 B 0.00000 0.12251 0.11885 1.00000
  B4 B 0.00000 0.87749 0.88115 1.00000

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