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Sr3CaSc2Ta2O12

Alexandria ALEX

Alex-ID: agm010787777 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Sr3CaSc2Ta2O12
Alex-ID
agm010787777
Elements
5
Sites
20
Space group
R3m (#160)
Crystal system
trigonal
Volume
272.23
ų
Cell a
10.0580
Å
Cell b
10.0580
Å
Cell c
10.0580
Å
α angle
33.24
°
β angle
33.24
°
γ angle
33.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3CaSc2Ta2O12
Sr
3.00 · 15.0%
Ca
1.00 · 5.0%
Sc
2.00 · 10.0%
Ta
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-3.5626
eV/atom
Corrected total energy
-174.1898
eV
Raw total energy
-165.7623
eV

Electronic Structure

Indirect band gap
2.8704
eV
Direct band gap
2.8704
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_33_spg160

Decomposition

Ca2ScTaO6 Sr2ScTaO6

Computed at

2024-12-07 04:17:14.507509

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: agm010787777).

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 agm010787777
data_agm010787777
_cell_length_a     10.05803
_cell_length_b     10.05803
_cell_length_c     10.05803
_cell_angle_alpha  33.24381
_cell_angle_beta   33.24381
_cell_angle_gamma  33.24381
_cell_volume       272.23332
_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 0.87205 0.87205 0.87205 1.00000
  Sr2 Sr 0.12862 0.12862 0.12862 1.00000
  Sr3 Sr 0.37278 0.37278 0.37278 1.00000
  Ca1 Ca 0.60686 0.60686 0.60686 1.00000
  Sc1 Sc 0.24949 0.24949 0.24949 1.00000
  Sc2 Sc 0.49979 0.49979 0.49979 1.00000
  Ta1 Ta 0.75004 0.75004 0.75004 1.00000
  Ta2 Ta 0.99897 0.99897 0.99897 1.00000
  O1 O 0.12741 0.63488 0.12741 1.00000
  O2 O 0.38111 0.87033 0.38111 1.00000
  O3 O 0.62912 0.11239 0.62912 1.00000
  O4 O 0.88005 0.37241 0.88005 1.00000
  O5 O 0.87033 0.38111 0.38111 1.00000
  O6 O 0.11239 0.62912 0.62912 1.00000
  O7 O 0.37241 0.88005 0.88005 1.00000
  O8 O 0.63488 0.12741 0.12741 1.00000
  O9 O 0.38111 0.38111 0.87033 1.00000
  O10 O 0.62912 0.62912 0.11239 1.00000
  O11 O 0.88005 0.88005 0.37241 1.00000
  O12 O 0.12741 0.12741 0.63488 1.00000
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