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Sc3Cu5

Alexandria ALEX

Alex-ID: agm005521990 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Sc3Cu5
Alex-ID
agm005521990
Elements
2
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
271.19
ų
Cell a
8.2479
Å
Cell b
8.2479
Å
Cell c
4.6033
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Cu5
Sc
6.00 · 37.5%
Cu
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2649
eV/atom
Formation energy
0.0419
eV/atom
Corrected total energy
-78.9184
eV
Raw total energy
-78.9184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_92_spg193

Decomposition

ScCu2 ScCu

Computed at

2023-07-29 08:36:45

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: agm005521990).

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 agm005521990
data_agm005521990
_cell_length_a     8.24785
_cell_length_b     8.24785
_cell_length_c     4.60325
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       271.19218
_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 0.62778 0.00000 0.25000 1.00000
  Sc2 Sc 0.37222 0.00000 0.75000 1.00000
  Sc3 Sc 0.00000 0.62778 0.25000 1.00000
  Sc4 Sc 0.37222 0.37222 0.25000 1.00000
  Sc5 Sc 0.62778 0.62778 0.75000 1.00000
  Sc6 Sc 0.00000 0.37222 0.75000 1.00000
  Cu1 Cu 0.33333 0.66667 0.00000 1.00000
  Cu2 Cu 0.66667 0.33333 0.50000 1.00000
  Cu3 Cu 0.66667 0.33333 0.00000 1.00000
  Cu4 Cu 0.33333 0.66667 0.50000 1.00000
  Cu5 Cu 0.18060 0.00000 0.25000 1.00000
  Cu6 Cu 0.81940 0.00000 0.75000 1.00000
  Cu7 Cu 0.00000 0.18060 0.25000 1.00000
  Cu8 Cu 0.81940 0.81940 0.25000 1.00000
  Cu9 Cu 0.18060 0.18060 0.75000 1.00000
  Cu10 Cu 0.00000 0.81940 0.75000 1.00000
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