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Sc6CdCo2

Alexandria ALEX

Alex-ID: agm005698554 · Space group: Immm (#71)

Basic Information

Formula
Sc6CdCo2
Alex-ID
agm005698554
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
363.32
ų
Cell a
7.7930
Å
Cell b
7.7930
Å
Cell c
7.7930
Å
α angle
106.05
°
β angle
110.56
°
γ angle
111.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6CdCo2
Sc
12.00 · 66.7%
Cd
2.00 · 11.1%
Co
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.2574
eV/atom
Corrected total energy
-110.9540
eV
Raw total energy
-110.9540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
20.6463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Sc10Cd3Co Sc12CdCo5 Sc2CdCo

Computed at

2023-07-09 09:12:40.189088

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: agm005698554).

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 agm005698554
data_agm005698554
_cell_length_a     7.79304
_cell_length_b     7.79304
_cell_length_c     7.79304
_cell_angle_alpha  106.05396
_cell_angle_beta   110.55587
_cell_angle_gamma  111.85981
_cell_volume       363.31792
_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 0.52217 0.71319 0.80898 1.00000
  Sc2 Sc 0.47783 0.28681 0.19102 1.00000
  Sc3 Sc 0.09578 0.28681 0.80898 1.00000
  Sc4 Sc 0.90422 0.71319 0.19102 1.00000
  Sc5 Sc 0.78617 0.76639 0.55256 1.00000
  Sc6 Sc 0.21383 0.23361 0.44744 1.00000
  Sc7 Sc 0.21383 0.76639 0.98022 1.00000
  Sc8 Sc 0.78617 0.23361 0.01978 1.00000
  Sc9 Sc 0.70202 0.38870 0.68668 1.00000
  Sc10 Sc 0.29798 0.61130 0.31332 1.00000
  Sc11 Sc 0.29798 0.98465 0.68668 1.00000
  Sc12 Sc 0.70202 0.01535 0.31332 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.38134 0.88134 1.00000
  Co2 Co 0.50000 0.61866 0.11866 1.00000
  Co3 Co 0.63062 0.00000 0.63062 1.00000
  Co4 Co 0.36938 1.00000 0.36938 1.00000
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