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HEAS Data Platform · Materials Science Database

YSc5

Alexandria ALEX

Alex-ID: agm069434962 · Space group: Pmm2 (#25)

Basic Information

Formula
YSc5
Alex-ID
agm069434962
Elements
2
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
154.83
ų
Cell a
3.3086
Å
Cell b
5.1553
Å
Cell c
9.0772
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YSc5
Y
1.00 · 16.7%
Sc
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
0.0412
eV/atom
Corrected total energy
-37.8735
eV
Raw total energy
-37.8735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
12.1829
Total magnetisation
0.9881
μB

Additional Information

Prototype ID

AB5_73_spg65

Decomposition

Sc Y

Computed at

2025-04-15 21:40:03

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: agm069434962).

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 agm069434962
data_agm069434962
_cell_length_a     3.30865
_cell_length_b     5.15526
_cell_length_c     9.07716
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       154.82842
_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 0.00000 0.48124 1.00000
  Sc1 Sc 0.00000 0.50000 0.02196 1.00000
  Sc2 Sc 0.50000 0.50000 0.69645 1.00000
  Sc3 Sc 0.50000 0.50000 0.33447 1.00000
  Sc4 Sc 0.50000 0.00000 0.14176 1.00000
  Sc5 Sc 0.00000 0.00000 0.83530 1.00000
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