Navigation

HEAS Data Platform · Materials Science Database

Y6Sc8H

Alexandria ALEX

Alex-ID: agm072863590 · Space group: P-1 (#2)

Basic Information

Formula
Y6Sc8H
Alex-ID
agm072863590
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
386.03
ų
Cell a
5.8571
Å
Cell b
7.5867
Å
Cell c
8.9878
Å
α angle
85.04
°
β angle
77.52
°
γ angle
82.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Sc8H
Y
6.00 · 40.0%
Sc
8.00 · 53.3%
H
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0835
eV/atom
Formation energy
0.0037
eV/atom
Corrected total energy
-92.6153
eV
Raw total energy
-92.6152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.6630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_724_spg2

Decomposition

Y Sc YH2

Computed at

2024-10-06 12:43:48.224654

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: agm072863590).

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 agm072863590
data_agm072863590
_cell_length_a     5.85707
_cell_length_b     7.58666
_cell_length_c     8.98783
_cell_angle_alpha  85.03957
_cell_angle_beta   77.51697
_cell_angle_gamma  82.66796
_cell_volume       386.03438
_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 0.54527 0.42791 0.17316 1.00000
  Y2 Y 0.39452 0.71560 0.45883 1.00000
  Y3 Y 0.82140 0.85358 0.61166 1.00000
  Y4 Y 0.45473 0.57209 0.82684 1.00000
  Y5 Y 0.60548 0.28440 0.54117 1.00000
  Y6 Y 0.17860 0.14642 0.38834 1.00000
  Sc1 Sc 0.76118 0.99613 0.23949 1.00000
  Sc2 Sc 0.23882 0.00387 0.76051 1.00000
  Sc3 Sc 0.68004 0.13486 0.89903 1.00000
  Sc4 Sc 0.97054 0.57682 0.31286 1.00000
  Sc5 Sc 0.10259 0.27951 0.03100 1.00000
  Sc6 Sc 0.31996 0.86514 0.10097 1.00000
  Sc7 Sc 0.02946 0.42318 0.68714 1.00000
  Sc8 Sc 0.89741 0.72049 0.96900 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
Get direct link