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Sc3Al7Co2

Alexandria ALEX

Alex-ID: agm025246772 · Space group: R-3m (#166)

Basic Information

Formula
Sc3Al7Co2
Alex-ID
agm025246772
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
199.53
ų
Cell a
8.7628
Å
Cell b
8.7628
Å
Cell c
8.7628
Å
α angle
35.18
°
β angle
35.18
°
γ angle
35.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Al7Co2
Sc
3.00 · 25.0%
Al
7.00 · 58.3%
Co
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
-0.4541
eV/atom
Corrected total energy
-64.9106
eV
Raw total energy
-64.9106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.5875
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Sc3(Al3Co)4 Sc2Al3Co ScAl2

Computed at

2025-05-15 09:54:54

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: agm025246772).

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 agm025246772
data_agm025246772
_cell_length_a     8.76278
_cell_length_b     8.76278
_cell_length_c     8.76278
_cell_angle_alpha  35.18444
_cell_angle_beta   35.18444
_cell_angle_gamma  35.18444
_cell_volume       199.53460
_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
  Sc2 Sc 0.14754 0.14754 0.14754 1.00000
  Sc3 Sc 0.85246 0.85246 0.85246 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.07038 0.57863 0.57863 1.00000
  Al3 Al 0.57863 0.57863 0.07038 1.00000
  Al4 Al 0.57863 0.07038 0.57863 1.00000
  Al5 Al 0.92962 0.42137 0.42137 1.00000
  Al6 Al 0.42137 0.92962 0.42137 1.00000
  Al7 Al 0.42137 0.42137 0.92962 1.00000
  Co1 Co 0.33538 0.33538 0.33538 1.00000
  Co2 Co 0.66462 0.66462 0.66462 1.00000
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