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Y2ScAlO6

Alexandria ALEX

Alex-ID: agm004967413 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Y2ScAlO6
Alex-ID
agm004967413
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
230.45
ų
Cell a
5.3416
Å
Cell b
5.5976
Å
Cell c
7.7074
Å
α angle
90.00
°
β angle
89.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2ScAlO6
Y
4.00 · 20.0%
Sc
2.00 · 10.0%
Al
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-3.8231
eV/atom
Corrected total energy
-181.9677
eV
Raw total energy
-173.5402
eV

Electronic Structure

Indirect band gap
4.4862
eV
Direct band gap
4.6273
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_337_spg14

Decomposition

Y3Sc2Al3O12 Y3ScO6

Computed at

2022-07-29 06:25:29.507948

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: agm004967413).

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 agm004967413
data_agm004967413
_cell_length_a     5.34163
_cell_length_b     5.59759
_cell_length_c     7.70743
_cell_angle_alpha  90.00000
_cell_angle_beta   89.66403
_cell_angle_gamma  90.00000
_cell_volume       230.45031
_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 0.01711 0.93823 0.24994 1.00000
  Y2 Y 0.51711 0.56177 0.74994 1.00000
  Y3 Y 0.98289 0.06177 0.75006 1.00000
  Y4 Y 0.48289 0.43823 0.25006 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  O1 O 0.31452 0.70841 0.05902 1.00000
  O2 O 0.81452 0.79159 0.55902 1.00000
  O3 O 0.68548 0.29159 0.94098 1.00000
  O4 O 0.18548 0.20841 0.44098 1.00000
  O5 O 0.29142 0.68873 0.44501 1.00000
  O6 O 0.79142 0.81127 0.94501 1.00000
  O7 O 0.70858 0.31127 0.55499 1.00000
  O8 O 0.20858 0.18873 0.05499 1.00000
  O9 O 0.89088 0.53986 0.26152 1.00000
  O10 O 0.39088 0.96014 0.76152 1.00000
  O11 O 0.10912 0.46014 0.73848 1.00000
  O12 O 0.60912 0.03986 0.23848 1.00000
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