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HEAS Data Platform · Materials Science Database

YSc6

Alexandria ALEX

Alex-ID: agm005404880 · Space group: Im-3m (#229)

Basic Information

Formula
YSc6
Alex-ID
agm005404880
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
192.97
ų
Cell a
6.3053
Å
Cell b
6.3053
Å
Cell c
6.3053
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YSc6
Y
1.00 · 14.3%
Sc
6.00 · 85.7%

Energy & Stability

Energy above hull
1.2909
eV/atom
Formation energy
1.2909
eV/atom
Corrected total energy
-35.4163
eV
Raw total energy
-35.4163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0516
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

Sc Y

Computed at

2022-12-15 19:54:53.702238

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: agm005404880).

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 agm005404880
data_agm005404880
_cell_length_a     6.30528
_cell_length_b     6.30528
_cell_length_c     6.30528
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       192.97040
_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 0.00000 1.00000
  Sc1 Sc 0.25000 0.75000 0.50000 1.00000
  Sc2 Sc 0.50000 0.75000 0.25000 1.00000
  Sc3 Sc 0.25000 0.50000 0.75000 1.00000
  Sc4 Sc 0.75000 0.25000 0.50000 1.00000
  Sc5 Sc 0.50000 0.25000 0.75000 1.00000
  Sc6 Sc 0.75000 0.50000 0.25000 1.00000
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