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ScCdCo

Alexandria ALEX

Alex-ID: agm005692300 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ScCdCo
Alex-ID
agm005692300
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
108.55
ų
Cell a
3.4788
Å
Cell b
3.7032
Å
Cell c
8.6032
Å
α angle
90.00
°
β angle
101.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCdCo
Sc
2.00 · 33.3%
Cd
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-0.2592
eV/atom
Corrected total energy
-30.3131
eV
Raw total energy
-30.3131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
4.3184
Total magnetisation
0.4106
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

Sc4Cd5Co2 ScCd3 ScCo2

Computed at

2023-06-18 09:08:16.966392

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: agm005692300).

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 agm005692300
data_agm005692300
_cell_length_a     3.47884
_cell_length_b     3.70320
_cell_length_c     8.60325
_cell_angle_alpha  90.00000
_cell_angle_beta   101.66457
_cell_angle_gamma  90.00000
_cell_volume       108.54527
_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 0.58724 0.75000 0.17449 1.00000
  Sc2 Sc 0.41276 0.25000 0.82551 1.00000
  Cd1 Cd 0.79948 0.75000 0.59897 1.00000
  Cd2 Cd 0.20052 0.25000 0.40103 1.00000
  Co1 Co 0.95989 0.75000 0.91979 1.00000
  Co2 Co 0.04011 0.25000 0.08021 1.00000
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