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BaSr2Y6O12

Alexandria ALEX

Alex-ID: agm005244332 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
BaSr2Y6O12
Alex-ID
agm005244332
Elements
4
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
324.38
ų
Cell a
10.3970
Å
Cell b
10.3970
Å
Cell c
3.4650
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr2Y6O12
Ba
1.00 · 4.8%
Sr
2.00 · 9.5%
Y
6.00 · 28.6%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-3.6816
eV/atom
Corrected total energy
-180.8929
eV
Raw total energy
-172.4655
eV

Electronic Structure

Indirect band gap
2.7802
eV
Direct band gap
2.7802
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6D12_46_spg174

Decomposition

BaY2O4 SrO Y2O3

Computed at

2023-05-08 18:41:33.335393

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: agm005244332).

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 agm005244332
data_agm005244332
_cell_length_a     10.39698
_cell_length_b     10.39698
_cell_length_c     3.46504
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       324.37899
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.66667 0.33333 0.00000 1.00000
  Sr2 Sr 0.33333 0.66667 0.50000 1.00000
  Y1 Y 0.34702 0.34510 0.50000 1.00000
  Y2 Y 0.99808 0.65298 0.50000 1.00000
  Y3 Y 0.65490 0.00192 0.50000 1.00000
  Y4 Y 0.65189 0.65301 0.00000 1.00000
  Y5 Y 0.00112 0.34811 0.00000 1.00000
  Y6 Y 0.34699 0.99888 0.00000 1.00000
  O1 O 0.39398 0.52280 0.00000 1.00000
  O2 O 0.12882 0.60602 0.00000 1.00000
  O3 O 0.47720 0.87118 0.00000 1.00000
  O4 O 0.60312 0.47967 0.50000 1.00000
  O5 O 0.87655 0.39688 0.50000 1.00000
  O6 O 0.52033 0.12345 0.50000 1.00000
  O7 O 0.30985 0.19458 0.00000 1.00000
  O8 O 0.88472 0.69015 0.00000 1.00000
  O9 O 0.80542 0.11528 0.00000 1.00000
  O10 O 0.71973 0.82082 0.50000 1.00000
  O11 O 0.10109 0.28027 0.50000 1.00000
  O12 O 0.17918 0.89891 0.50000 1.00000
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