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Sr2SmTa3O11

Alexandria ALEX

Alex-ID: agm019920439 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Sr2SmTa3O11
Alex-ID
agm019920439
Elements
4
Sites
17
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
248.34
ų
Cell a
11.4616
Å
Cell b
11.4616
Å
Cell c
11.4616
Å
α angle
160.12
°
β angle
150.96
°
γ angle
35.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2SmTa3O11
Sr
2.00 · 11.8%
Sm
1.00 · 5.9%
Ta
3.00 · 17.6%
O
11.00 · 64.7%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-3.5225
eV/atom
Corrected total energy
-158.0828
eV
Raw total energy
-150.3576
eV

Electronic Structure

Indirect band gap
3.0219
eV
Direct band gap
3.1117
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D11_9_spg71

Decomposition

SmTaO4 Sr2Ta2O7

Computed at

2024-12-07 03:00:51.034693

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: agm019920439).

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 agm019920439
data_agm019920439
_cell_length_a     11.46161
_cell_length_b     11.46161
_cell_length_c     11.46161
_cell_angle_alpha  160.11809
_cell_angle_beta   150.95561
_cell_angle_gamma  35.44828
_cell_volume       248.34222
_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 0.29414 0.29414 0.00000 1.00000
  Sr2 Sr 0.70586 0.70586 0.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Ta1 Ta 0.86645 0.86645 0.00000 1.00000
  Ta2 Ta 0.13355 0.13355 0.00000 1.00000
  Ta3 Ta 0.50000 0.00000 0.50000 1.00000
  O1 O 0.70762 0.94153 0.76609 1.00000
  O2 O 0.17545 0.94153 0.23391 1.00000
  O3 O 0.95621 0.19356 0.76264 1.00000
  O4 O 0.56908 0.80644 0.76264 1.00000
  O5 O 0.29238 0.05847 0.23391 1.00000
  O6 O 0.82455 0.05847 0.76609 1.00000
  O7 O 0.50000 0.50000 0.00000 1.00000
  O8 O 0.88284 0.38284 0.50000 1.00000
  O9 O 0.11716 0.61716 0.50000 1.00000
  O10 O 0.04379 0.80644 0.23736 1.00000
  O11 O 0.43092 0.19356 0.23736 1.00000
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