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Sr2CeTa3O11

Alexandria ALEX

Alex-ID: agm019886567 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Sr2CeTa3O11
Alex-ID
agm019886567
Elements
4
Sites
17
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
249.57
ų
Cell a
11.4765
Å
Cell b
11.4765
Å
Cell c
11.4765
Å
α angle
160.07
°
β angle
150.99
°
γ angle
35.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CeTa3O11
Sr
2.00 · 11.8%
Ce
1.00 · 5.9%
Ta
3.00 · 17.6%
O
11.00 · 64.7%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-3.5212
eV/atom
Corrected total energy
-159.2720
eV
Raw total energy
-151.5468
eV

Electronic Structure

Indirect band gap
0.0004
eV
Direct band gap
0.0177
eV
DOS at Fermi level
6.7620
Total magnetisation
1.0001
μB

Additional Information

Prototype ID

AB2C3D11_9_spg71

Decomposition

Sr2Ta2O7 CeTaO4

Computed at

2024-10-15 16:11:28.181864

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: agm019886567).

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 agm019886567
data_agm019886567
_cell_length_a     11.47650
_cell_length_b     11.47650
_cell_length_c     11.47650
_cell_angle_alpha  160.07427
_cell_angle_beta   150.98956
_cell_angle_gamma  35.44560
_cell_volume       249.57142
_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 0.20579 0.70579 0.50000 1.00000
  Sr2 Sr 0.79421 0.29421 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.63405 0.13405 0.50000 1.00000
  Ta2 Ta 0.36595 0.86595 0.50000 1.00000
  Ta3 Ta 0.00000 0.00000 0.00000 1.00000
  O1 O 0.32396 0.05896 0.26500 1.00000
  O2 O 0.79396 0.05896 0.73500 1.00000
  O3 O 0.06855 0.80620 0.26235 1.00000
  O4 O 0.45615 0.19380 0.26235 1.00000
  O5 O 0.67604 0.94104 0.73500 1.00000
  O6 O 0.20604 0.94104 0.26500 1.00000
  O7 O 0.00000 0.50000 0.50000 1.00000
  O8 O 0.61877 0.61877 0.00000 1.00000
  O9 O 0.38123 0.38123 0.00000 1.00000
  O10 O 0.93145 0.19380 0.73765 1.00000
  O11 O 0.54385 0.80620 0.73765 1.00000
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