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Sc3Cd2Cu7

Alexandria ALEX

Alex-ID: agm024340331 · Space group: R-3m (#166)

Basic Information

Formula
Sc3Cd2Cu7
Alex-ID
agm024340331
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
195.26
ų
Cell a
5.1735
Å
Cell b
5.1735
Å
Cell c
8.9428
Å
α angle
73.12
°
β angle
106.88
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Cd2Cu7
Sc
3.00 · 25.0%
Cd
2.00 · 16.7%
Cu
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1038
eV/atom
Formation energy
-0.1027
eV/atom
Corrected total energy
-51.1933
eV
Raw total energy
-51.1932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.9342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Sc2CdCu2 ScCu2 ScCdCu4

Computed at

2025-05-17 11:56:21

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: agm024340331).

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 agm024340331
data_agm024340331
_cell_length_a     5.17355
_cell_length_b     5.17355
_cell_length_c     8.94275
_cell_angle_alpha  73.11743
_cell_angle_beta   106.88257
_cell_angle_gamma  120.01536
_cell_volume       195.25932
_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 0.14218 0.85782 0.42722 1.00000
  Sc3 Sc 0.85782 0.14218 0.57278 1.00000
  Cd1 Cd 0.33358 0.66642 0.00088 1.00000
  Cd2 Cd 0.66642 0.33358 0.99912 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.08449 0.40731 0.27124 1.00000
  Cu3 Cu 0.59269 0.91551 0.27124 1.00000
  Cu4 Cu 0.59313 0.40687 0.27137 1.00000
  Cu5 Cu 0.91551 0.59269 0.72876 1.00000
  Cu6 Cu 0.40687 0.59313 0.72863 1.00000
  Cu7 Cu 0.40731 0.08449 0.72876 1.00000
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