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HEAS Data Platform · Materials Science Database

Sc4Co

Alexandria ALEX

Alex-ID: agm005243252 · Space group: Fd-3m (#227)

Basic Information

Formula
Sc4Co
Alex-ID
agm005243252
Elements
2
Sites
10
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
233.13
ų
Cell a
6.9083
Å
Cell b
6.9083
Å
Cell c
6.9083
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Co
Sc
8.00 · 80.0%
Co
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4755
eV/atom
Formation energy
0.2915
eV/atom
Corrected total energy
-61.9844
eV
Raw total energy
-61.9844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_270_spg227

Decomposition

Sc3Co Sc

Computed at

2023-04-21 09:44:15.112491

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: agm005243252).

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 agm005243252
data_agm005243252
_cell_length_a     6.90827
_cell_length_b     6.90827
_cell_length_c     6.90827
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       233.12674
_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 0.86275 0.86275 0.86275 1.00000
  Sc2 Sc 0.86275 0.41176 0.86275 1.00000
  Sc3 Sc 0.86275 0.86275 0.41176 1.00000
  Sc4 Sc 0.38725 0.83824 0.38725 1.00000
  Sc5 Sc 0.38725 0.38725 0.38725 1.00000
  Sc6 Sc 0.41176 0.86275 0.86275 1.00000
  Sc7 Sc 0.38725 0.38725 0.83824 1.00000
  Sc8 Sc 0.83824 0.38725 0.38725 1.00000
  Co1 Co 0.25000 0.25000 0.25000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
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