Navigation

HEAS Data Platform · Materials Science Database

YScCu4

Alexandria ALEX

Alex-ID: agm005759811 · Space group: Immm (#71)

Basic Information

Formula
YScCu4
Alex-ID
agm005759811
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
103.37
ų
Cell a
4.1871
Å
Cell b
5.4038
Å
Cell c
5.4038
Å
α angle
86.37
°
β angle
67.21
°
γ angle
67.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YScCu4
Y
1.00 · 16.7%
Sc
1.00 · 16.7%
Cu
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-0.1698
eV/atom
Corrected total energy
-30.4530
eV
Raw total energy
-30.4530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0346
eV
DOS at Fermi level
4.2633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_512_spg44

Decomposition

ScCu2 YCu2

Computed at

2023-07-31 06:30:35.034220

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: agm005759811).

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 agm005759811
data_agm005759811
_cell_length_a     4.18706
_cell_length_b     5.40380
_cell_length_c     5.40380
_cell_angle_alpha  86.36971
_cell_angle_beta   67.20603
_cell_angle_gamma  67.20603
_cell_volume       103.37217
_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 0.99997 0.00000 0.00000 1.00000
  Sc1 Sc 0.49997 0.50000 0.50000 1.00000
  Cu1 Cu 0.76585 0.56907 0.89917 1.00000
  Cu2 Cu 0.76585 0.89917 0.56907 1.00000
  Cu3 Cu 0.23410 0.43093 0.10083 1.00000
  Cu4 Cu 0.23410 0.10083 0.43093 1.00000
Get direct link