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Sr2YTlW2O7

Alexandria ALEX

Alex-ID: agm005291388 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Sr2YTlW2O7
Alex-ID
agm005291388
Elements
5
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
215.65
ų
Cell a
4.1147
Å
Cell b
4.1147
Å
Cell c
12.7649
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2YTlW2O7
Sr
2.00 · 15.4%
Y
1.00 · 7.7%
Tl
1.00 · 7.7%
W
2.00 · 15.4%
O
7.00 · 53.8%

Energy & Stability

Energy above hull
0.4907
eV/atom
Formation energy
-2.1869
eV/atom
Corrected total energy
-101.2521
eV
Raw total energy
-87.6340
eV

Electronic Structure

Indirect band gap
0.4942
eV
Direct band gap
0.7049
eV
DOS at Fermi level
0.0027
Total magnetisation
4.0044
μB

Additional Information

Prototype ID

ABC2D2E7_6_spg25

Decomposition

Y6WO12 Sr7W4O19 Sr3WO6 W Tl

Computed at

2023-05-06 14:17:48.833367

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: agm005291388).

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 agm005291388
data_agm005291388
_cell_length_a     4.11467
_cell_length_b     4.11467
_cell_length_c     12.76486
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  93.75894
_cell_volume       215.65099
_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 0.46831 0.53169 0.31945 1.00000
  Sr2 Sr 0.46831 0.53169 0.68055 1.00000
  Y1 Y 0.47923 0.52077 0.00000 1.00000
  Tl1 Tl 0.98950 0.01050 0.50000 1.00000
  W1 W 0.00705 0.99295 0.13113 1.00000
  W2 W 0.00705 0.99295 0.86887 1.00000
  O1 O 0.01236 0.48614 0.11752 1.00000
  O2 O 0.51386 0.98764 0.11752 1.00000
  O3 O 0.01236 0.48614 0.88248 1.00000
  O4 O 0.51386 0.98764 0.88248 1.00000
  O5 O 0.06037 0.93963 0.28937 1.00000
  O6 O 0.06037 0.93963 0.71063 1.00000
  O7 O 0.40046 0.59954 0.50000 1.00000
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