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Sc6Co2As

Alexandria ALEX

Alex-ID: agm005806575 · Space group: Immm (#71)

Basic Information

Formula
Sc6Co2As
Alex-ID
agm005806575
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
348.43
ų
Cell a
7.6829
Å
Cell b
7.6829
Å
Cell c
7.6829
Å
α angle
106.56
°
β angle
110.89
°
γ angle
111.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Co2As
Sc
12.00 · 66.7%
Co
4.00 · 22.2%
As
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-0.4674
eV/atom
Corrected total energy
-122.1865
eV
Raw total energy
-122.1865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
12.4142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Sc5CoAs2 Sc3Co ScCo

Computed at

2023-07-09 08:55:16.889221

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: agm005806575).

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 agm005806575
data_agm005806575
_cell_length_a     7.68291
_cell_length_b     7.68291
_cell_length_c     7.68291
_cell_angle_alpha  106.55725
_cell_angle_beta   110.89416
_cell_angle_gamma  111.00098
_cell_volume       348.43065
_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 0.53867 0.72117 0.81750 1.00000
  Sc2 Sc 0.46133 0.27883 0.18250 1.00000
  Sc3 Sc 0.09632 0.27883 0.81750 1.00000
  Sc4 Sc 0.90368 0.72117 0.18250 1.00000
  Sc5 Sc 0.79871 0.76251 0.56122 1.00000
  Sc6 Sc 0.20129 0.23749 0.43878 1.00000
  Sc7 Sc 0.20129 0.76251 0.96380 1.00000
  Sc8 Sc 0.79871 0.23749 0.03620 1.00000
  Sc9 Sc 0.68960 0.36328 0.67368 1.00000
  Sc10 Sc 0.31040 0.63672 0.32632 1.00000
  Sc11 Sc 0.31040 0.98407 0.67368 1.00000
  Sc12 Sc 0.68960 0.01593 0.32632 1.00000
  Co1 Co 0.50000 0.37893 0.87893 1.00000
  Co2 Co 0.50000 0.62107 0.12107 1.00000
  Co3 Co 0.65992 0.00000 0.65992 1.00000
  Co4 Co 0.34008 1.00000 0.34008 1.00000
  As1 As 0.00000 0.50000 0.50000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
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