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Sr4Pr2Ta2Ti3O18

Alexandria ALEX

Alex-ID: agm010167359 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sr4Pr2Ta2Ti3O18
Alex-ID
agm010167359
Elements
5
Sites
29
Space group
R-3m (#166)
Crystal system
trigonal
Volume
373.95
ų
Cell a
14.0584
Å
Cell b
14.0584
Å
Cell c
14.0584
Å
α angle
23.05
°
β angle
23.05
°
γ angle
23.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Pr2Ta2Ti3O18
Sr
4.00 · 13.8%
Pr
2.00 · 6.9%
Ta
2.00 · 6.9%
Ti
3.00 · 10.3%
O
18.00 · 62.1%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
-3.5395
eV/atom
Corrected total energy
-255.6082
eV
Raw total energy
-242.9669
eV

Electronic Structure

Indirect band gap
2.1856
eV
Direct band gap
2.1856
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4E18_1_spg166

Decomposition

SrTiO3 Pr2TiO5 Sr2Ta2O7

Computed at

2024-12-08 11:45:29.891317

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: agm010167359).

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 agm010167359
data_agm010167359
_cell_length_a     14.05842
_cell_length_b     14.05842
_cell_length_c     14.05842
_cell_angle_alpha  23.05329
_cell_angle_beta   23.05329
_cell_angle_gamma  23.05329
_cell_volume       373.95049
_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 0.13883 0.13883 0.13883 1.00000
  Sr2 Sr 0.31454 0.31454 0.31454 1.00000
  Sr3 Sr 0.68546 0.68546 0.68546 1.00000
  Sr4 Sr 0.86117 0.86117 0.86117 1.00000
  Pr1 Pr 0.41164 0.41164 0.41164 1.00000
  Pr2 Pr 0.58836 0.58836 0.58836 1.00000
  Ta1 Ta 0.05234 0.05234 0.05234 1.00000
  Ta2 Ta 0.94766 0.94766 0.94766 1.00000
  Ti1 Ti 0.22149 0.22149 0.22149 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  Ti3 Ti 0.77851 0.77851 0.77851 1.00000
  O1 O 0.08079 0.08079 0.58295 1.00000
  O2 O 0.08079 0.58295 0.08079 1.00000
  O3 O 0.58295 0.08079 0.08079 1.00000
  O4 O 0.20473 0.68401 0.20473 1.00000
  O5 O 0.20473 0.20473 0.68401 1.00000
  O6 O 0.68401 0.20473 0.20473 1.00000
  O7 O 0.14110 0.63779 0.63779 1.00000
  O8 O 0.63779 0.14110 0.63779 1.00000
  O9 O 0.63779 0.63779 0.14110 1.00000
  O10 O 0.36221 0.85890 0.36221 1.00000
  O11 O 0.36221 0.36221 0.85890 1.00000
  O12 O 0.85890 0.36221 0.36221 1.00000
  O13 O 0.31599 0.79527 0.79527 1.00000
  O14 O 0.79527 0.31599 0.79527 1.00000
  O15 O 0.79527 0.79527 0.31599 1.00000
  O16 O 0.41705 0.91921 0.91921 1.00000
  O17 O 0.91921 0.91921 0.41705 1.00000
  O18 O 0.91921 0.41705 0.91921 1.00000
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