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Y2Sc6O

Alexandria ALEX

Alex-ID: agm005776509 · Space group: Fm-3m (#225)

Basic Information

Formula
Y2Sc6O
Alex-ID
agm005776509
Elements
3
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
421.50
ų
Cell a
6.6482
Å
Cell b
6.6468
Å
Cell c
9.5385
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Sc6O
Y
4.00 · 22.2%
Sc
12.00 · 66.7%
O
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
-0.6449
eV/atom
Corrected total energy
-123.3557
eV
Raw total energy
-121.9511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
27.2415
Total magnetisation
0.0101
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Y3ScO6 Y Sc

Computed at

2023-07-09 03:50:01.175313

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: agm005776509).

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 agm005776509
data_agm005776509
_cell_length_a     6.64822
_cell_length_b     6.64680
_cell_length_c     9.53851
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00861
_cell_angle_gamma  90.00000
_cell_volume       421.50116
_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 0.99991 0.49998 0.75009 1.00000
  Y2 Y 0.50009 0.99998 0.74991 1.00000
  Y3 Y 0.49991 0.00002 0.25009 1.00000
  Y4 Y 0.00009 0.50002 0.24991 1.00000
  Sc1 Sc 0.99995 0.00002 0.26362 1.00000
  Sc2 Sc 0.75994 0.75984 0.49998 1.00000
  Sc3 Sc 0.74010 0.74020 0.00001 1.00000
  Sc4 Sc 0.75990 0.24020 0.49999 1.00000
  Sc5 Sc 0.74006 0.25984 0.00002 1.00000
  Sc6 Sc 0.50005 0.50002 0.23638 1.00000
  Sc7 Sc 0.00005 0.99998 0.73638 1.00000
  Sc8 Sc 0.24006 0.24016 0.50002 1.00000
  Sc9 Sc 0.25990 0.25980 0.99999 1.00000
  Sc10 Sc 0.24010 0.75980 0.50001 1.00000
  Sc11 Sc 0.25994 0.74016 0.99998 1.00000
  Sc12 Sc 0.49995 0.49998 0.76362 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
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