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ScCo6

Alexandria ALEX

Alex-ID: agm003299528 · Space group: Pm-3m (#221)

Basic Information

Formula
ScCo6
Alex-ID
agm003299528
Elements
2
Sites
7
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
146.59
ų
Cell a
5.2727
Å
Cell b
5.2727
Å
Cell c
5.2727
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCo6
Sc
1.00 · 14.3%
Co
6.00 · 85.7%

Energy & Stability

Energy above hull
1.3373
eV/atom
Formation energy
1.1923
eV/atom
Corrected total energy
-40.7281
eV
Raw total energy
-40.7281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3346
Total magnetisation
9.6689
μB

Additional Information

Prototype ID

AB6_21_spg221

Decomposition

ScCo2 Co

Computed at

2022-01-17 14:37:41.835348

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: agm003299528).

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 agm003299528
data_agm003299528
_cell_length_a     5.27267
_cell_length_b     5.27267
_cell_length_c     5.27267
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.58601
_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 0.00000 0.00000 1.00000
  Co1 Co 0.19543 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.80457 1.00000
  Co3 Co 0.50000 0.50000 0.19543 1.00000
  Co4 Co 0.50000 0.19543 0.50000 1.00000
  Co5 Co 0.50000 0.80457 0.50000 1.00000
  Co6 Co 0.80457 0.50000 0.50000 1.00000
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