Navigation

HEAS Data Platform · Materials Science Database

Y6Sc

Alexandria ALEX

Alex-ID: agm012115260 · Space group: R-3m (#166)

Basic Information

Formula
Y6Sc
Alex-ID
agm012115260
Elements
2
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
219.42
ų
Cell a
19.7709
Å
Cell b
19.7709
Å
Cell c
19.7709
Å
α angle
10.42
°
β angle
10.42
°
γ angle
10.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Sc
Y
6.00 · 85.7%
Sc
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
0.0361
eV/atom
Corrected total energy
-44.8573
eV
Raw total energy
-44.8573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9343
Total magnetisation
0.0029
μB

Additional Information

Prototype ID

AB6_50_spg166

Decomposition

Sc Y

Computed at

2025-05-22 22:52:10

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: agm012115260).

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 agm012115260
data_agm012115260
_cell_length_a     19.77086
_cell_length_b     19.77086
_cell_length_c     19.77086
_cell_angle_alpha  10.41734
_cell_angle_beta   10.41734
_cell_angle_gamma  10.41734
_cell_volume       219.42188
_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 0.80933 0.80933 0.80933 1.00000
  Y2 Y 0.19067 0.19067 0.19067 1.00000
  Y3 Y 0.62166 0.62166 0.62166 1.00000
  Y4 Y 0.90620 0.90620 0.90620 1.00000
  Y5 Y 0.37834 0.37834 0.37834 1.00000
  Y6 Y 0.09380 0.09380 0.09380 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Get direct link