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Y2ScCu6

Alexandria ALEX

Alex-ID: agm005599892 · Space group: P6/mmm (#191)

Basic Information

Formula
Y2ScCu6
Alex-ID
agm005599892
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
159.83
ų
Cell a
3.4634
Å
Cell b
7.2998
Å
Cell c
7.2998
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2ScCu6
Y
2.00 · 22.2%
Sc
1.00 · 11.1%
Cu
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-0.1711
eV/atom
Corrected total energy
-45.7573
eV
Raw total energy
-45.7573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_302_spg191

Decomposition

ScCu2 YCu2

Computed at

2023-07-09 11:38:52.482562

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: agm005599892).

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 agm005599892
data_agm005599892
_cell_length_a     3.46339
_cell_length_b     7.29977
_cell_length_c     7.29977
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       159.82713
_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
  Y1 Y 0.00000 0.33333 0.66667 1.00000
  Y2 Y 1.00000 0.66667 0.33333 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.32956 0.32956 1.00000
  Cu2 Cu 0.50000 0.67044 0.67044 1.00000
  Cu3 Cu 0.50000 1.00000 0.67044 1.00000
  Cu4 Cu 0.50000 0.67044 1.00000 1.00000
  Cu5 Cu 0.50000 0.32956 0.00000 1.00000
  Cu6 Cu 0.50000 0.00000 0.32956 1.00000
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