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Sc4Cd5Co2

Alexandria ALEX

Alex-ID: agm005674368 · Space group: P2/m (#10)

Basic Information

Formula
Sc4Cd5Co2
Alex-ID
agm005674368
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
222.70
ų
Cell a
3.3070
Å
Cell b
7.4416
Å
Cell c
9.0808
Å
α angle
94.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Cd5Co2
Sc
4.00 · 36.4%
Cd
5.00 · 45.5%
Co
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2802
eV/atom
Corrected total energy
-47.2737
eV
Raw total energy
-47.2737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
9.0443
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Sc4Cd5Co2

Computed at

2023-06-22 12:44:38.834411

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: agm005674368).

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 agm005674368
data_agm005674368
_cell_length_a     3.30704
_cell_length_b     7.44156
_cell_length_c     9.08083
_cell_angle_alpha  94.78118
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.69761
_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 0.50000 0.80138 0.55700 1.00000
  Sc2 Sc 0.50000 0.17262 0.83243 1.00000
  Sc3 Sc 0.50000 0.19862 0.44300 1.00000
  Sc4 Sc 0.50000 0.82738 0.16757 1.00000
  Cd1 Cd 0.00000 0.54462 0.33654 1.00000
  Cd2 Cd 0.00000 0.17224 0.14431 1.00000
  Cd3 Cd 0.00000 0.50000 0.00000 1.00000
  Cd4 Cd 0.00000 0.82776 0.85569 1.00000
  Cd5 Cd 0.00000 0.45538 0.66346 1.00000
  Co1 Co 0.00000 0.07271 0.63582 1.00000
  Co2 Co 0.00000 0.92729 0.36418 1.00000
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