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Sr2YTlO5

Alexandria ALEX

Alex-ID: agm005150158 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Sr2YTlO5
Alex-ID
agm005150158
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
288.43
ų
Cell a
3.5367
Å
Cell b
7.4886
Å
Cell c
11.2073
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2YTlO5
Sr
4.00 · 22.2%
Y
2.00 · 11.1%
Tl
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0538
eV/atom
Formation energy
-2.7539
eV/atom
Corrected total energy
-123.5695
eV
Raw total energy
-116.5466
eV

Electronic Structure

Indirect band gap
1.0874
eV
Direct band gap
1.0874
eV
DOS at Fermi level
-0.0053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

SrO Sr2Tl2O5 Y2O3

Computed at

2023-01-17 16:51:38.272453

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: agm005150158).

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 agm005150158
data_agm005150158
_cell_length_a     3.53667
_cell_length_b     7.48855
_cell_length_c     11.20733
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.65873
_cell_volume       288.42666
_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 0.86236 0.72473 0.77830 1.00000
  Sr2 Sr 0.11090 0.22179 0.69340 1.00000
  Sr3 Sr 0.13764 0.27527 0.27830 1.00000
  Sr4 Sr 0.88910 0.77821 0.19340 1.00000
  Y1 Y 0.77799 0.55598 0.50784 1.00000
  Y2 Y 0.22201 0.44402 0.00784 1.00000
  Tl1 Tl 0.52301 0.04602 0.96356 1.00000
  Tl2 Tl 0.47699 0.95398 0.46356 1.00000
  O1 O 0.37241 0.74482 0.01483 1.00000
  O2 O 0.69587 0.39174 0.87835 1.00000
  O3 O 0.49313 0.98625 0.77682 1.00000
  O4 O 0.27920 0.55840 0.64624 1.00000
  O5 O 0.93619 0.87239 0.56462 1.00000
  O6 O 0.62759 0.25518 0.51483 1.00000
  O7 O 0.30413 0.60826 0.37835 1.00000
  O8 O 0.50687 0.01375 0.27682 1.00000
  O9 O 0.72080 0.44160 0.14624 1.00000
  O10 O 0.06381 0.12761 0.06462 1.00000
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