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Sr2YThO6

Alexandria ALEX

Alex-ID: agm004967445 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Sr2YThO6
Alex-ID
agm004967445
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
330.56
ų
Cell a
6.0796
Å
Cell b
6.2442
Å
Cell c
8.7077
Å
α angle
90.00
°
β angle
89.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2YThO6
Sr
4.00 · 20.0%
Y
2.00 · 10.0%
Th
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
-3.4872
eV/atom
Corrected total energy
-163.7710
eV
Raw total energy
-155.3435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
14.9101
Total magnetisation
2.0452
μB

Additional Information

Prototype ID

ABC2D6_6_spg14

Decomposition

Sr3O5 SrO Y2O3 ThO2

Computed at

2022-07-31 08:52:22.518759

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: agm004967445).

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 agm004967445
data_agm004967445
_cell_length_a     6.07961
_cell_length_b     6.24420
_cell_length_c     8.70775
_cell_angle_alpha  90.00000
_cell_angle_beta   89.66680
_cell_angle_gamma  90.00000
_cell_volume       330.56042
_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
  Sr1 Sr 0.01609 0.95319 0.25012 1.00000
  Sr2 Sr 0.51609 0.54681 0.75012 1.00000
  Sr3 Sr 0.98391 0.04681 0.74988 1.00000
  Sr4 Sr 0.48391 0.45319 0.24988 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.50000 0.00000 1.00000
  O1 O 0.29892 0.70431 0.06125 1.00000
  O2 O 0.79892 0.79569 0.56125 1.00000
  O3 O 0.70108 0.29569 0.93875 1.00000
  O4 O 0.20108 0.20431 0.43875 1.00000
  O5 O 0.29764 0.70389 0.43862 1.00000
  O6 O 0.79764 0.79611 0.93862 1.00000
  O7 O 0.70236 0.29611 0.56138 1.00000
  O8 O 0.20236 0.20389 0.06138 1.00000
  O9 O 0.88698 0.55026 0.25068 1.00000
  O10 O 0.38698 0.94974 0.75068 1.00000
  O11 O 0.11302 0.44974 0.74932 1.00000
  O12 O 0.61302 0.05026 0.24932 1.00000
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