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Sr2Ce3Ta2Ti2O15

Alexandria ALEX

Alex-ID: agm010175347 · Space group: P-3c1 (#165)

Alexandria Database API

Basic Information

Formula
Sr2Ce3Ta2Ti2O15
Alex-ID
agm010175347
Elements
5
Sites
48
Space group
P-3c1 (#165)
Crystal system
trigonal
Volume
629.48
ų
Cell a
5.6633
Å
Cell b
5.6633
Å
Cell c
22.6628
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ce3Ta2Ti2O15
Sr
4.00 · 8.3%
Ce
6.00 · 12.5%
Ta
4.00 · 8.3%
Ti
4.00 · 8.3%
O
30.00 · 62.5%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-3.5765
eV/atom
Corrected total energy
-441.7674
eV
Raw total energy
-420.6987
eV

Electronic Structure

Indirect band gap
0.0065
eV
Direct band gap
0.0065
eV
DOS at Fermi level
35.4956
Total magnetisation
8.0943
μB

Additional Information

Prototype ID

A2B2C2D3E15_0_spg165

Decomposition

Sr3TaTi2O9 Ce5Ti2O12 SrTa2O6 Sr2Ta2O7 Ta

Computed at

2024-12-09 01:28:49

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: agm010175347).

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 agm010175347
data_agm010175347
_cell_length_a     5.66328
_cell_length_b     5.66328
_cell_length_c     22.66279
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       629.47812
_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 0.33333 0.66667 0.52909 1.00000
  Sr2 Sr 0.66667 0.33333 0.47091 1.00000
  Sr3 Sr 0.66667 0.33333 0.97091 1.00000
  Sr4 Sr 0.33333 0.66667 0.02909 1.00000
  Ce1 Ce 0.33333 0.66667 0.85662 1.00000
  Ce2 Ce 0.66667 0.33333 0.14338 1.00000
  Ce3 Ce 0.66667 0.33333 0.64338 1.00000
  Ce4 Ce 0.33333 0.66667 0.35662 1.00000
  Ce5 Ce 0.00000 0.00000 0.75000 1.00000
  Ce6 Ce 0.00000 0.00000 0.25000 1.00000
  Ta1 Ta 0.00000 0.00000 0.59686 1.00000
  Ta2 Ta 0.00000 0.00000 0.40314 1.00000
  Ta3 Ta 0.00000 0.00000 0.90314 1.00000
  Ta4 Ta 0.00000 0.00000 0.09686 1.00000
  Ti1 Ti 0.33333 0.66667 0.70302 1.00000
  Ti2 Ti 0.66667 0.33333 0.29698 1.00000
  Ti3 Ti 0.66667 0.33333 0.79698 1.00000
  Ti4 Ti 0.33333 0.66667 0.20302 1.00000
  O1 O 0.42453 0.00000 0.75000 1.00000
  O2 O 0.57547 0.00000 0.25000 1.00000
  O3 O 0.00000 0.42453 0.75000 1.00000
  O4 O 0.00000 0.57547 0.25000 1.00000
  O5 O 0.57547 0.57547 0.75000 1.00000
  O6 O 0.42453 0.42453 0.25000 1.00000
  O7 O 0.33917 0.09447 0.55937 1.00000
  O8 O 0.66083 0.90553 0.44063 1.00000
  O9 O 0.90553 0.24470 0.55937 1.00000
  O10 O 0.09447 0.33917 0.94063 1.00000
  O11 O 0.09447 0.75530 0.44063 1.00000
  O12 O 0.90553 0.66083 0.05937 1.00000
  O13 O 0.75530 0.66083 0.55937 1.00000
  O14 O 0.24470 0.90553 0.94063 1.00000
  O15 O 0.24470 0.33917 0.44063 1.00000
  O16 O 0.75530 0.09447 0.05937 1.00000
  O17 O 0.66083 0.75530 0.94063 1.00000
  O18 O 0.33917 0.24470 0.05937 1.00000
  O19 O 0.24045 0.31676 0.65713 1.00000
  O20 O 0.75955 0.68324 0.34287 1.00000
  O21 O 0.68324 0.92369 0.65713 1.00000
  O22 O 0.31676 0.24045 0.84287 1.00000
  O23 O 0.31676 0.07631 0.34287 1.00000
  O24 O 0.68324 0.75955 0.15713 1.00000
  O25 O 0.07631 0.75955 0.65713 1.00000
  O26 O 0.92369 0.68324 0.84287 1.00000
  O27 O 0.92369 0.24045 0.34287 1.00000
  O28 O 0.07631 0.31676 0.15713 1.00000
  O29 O 0.75955 0.07631 0.84287 1.00000
  O30 O 0.24045 0.92369 0.15713 1.00000
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