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SrCa3Ta2Al2O12

Alexandria ALEX

Alex-ID: agm010786007 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
SrCa3Ta2Al2O12
Alex-ID
agm010786007
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
231.87
ų
Cell a
5.4581
Å
Cell b
5.4901
Å
Cell c
7.7379
Å
α angle
90.02
°
β angle
90.07
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa3Ta2Al2O12
Sr
1.00 · 5.0%
Ca
3.00 · 15.0%
Ta
2.00 · 10.0%
Al
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-3.4830
eV/atom
Corrected total energy
-168.0505
eV
Raw total energy
-159.6230
eV

Electronic Structure

Indirect band gap
3.9717
eV
Direct band gap
4.0123
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ca2TaAlO6 Sr2TaAlO6

Computed at

2024-07-22 11:17:36.758708

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: agm010786007).

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 agm010786007
data_agm010786007
_cell_length_a     5.45814
_cell_length_b     5.49012
_cell_length_c     7.73790
_cell_angle_alpha  90.01849
_cell_angle_beta   90.06845
_cell_angle_gamma  90.06121
_cell_volume       231.87263
_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 0.99505 0.98193 0.75026 1.00000
  Ca1 Ca 0.49716 0.52601 0.25075 1.00000
  Ca2 Ca 0.00684 0.03108 0.24889 1.00000
  Ca3 Ca 0.50422 0.47112 0.74907 1.00000
  Ta1 Ta 0.99872 0.50123 0.49740 1.00000
  Ta2 Ta 0.50110 0.99873 0.00286 1.00000
  Al1 Al 0.50078 0.99928 0.49783 1.00000
  Al2 Al 0.99927 0.50091 0.00182 1.00000
  O1 O 0.06494 0.49647 0.75420 1.00000
  O2 O 0.56673 0.97386 0.25502 1.00000
  O3 O 0.93566 0.49934 0.24511 1.00000
  O4 O 0.45278 0.02405 0.74592 1.00000
  O5 O 0.71043 0.71853 0.53630 1.00000
  O6 O 0.21178 0.77777 0.03117 1.00000
  O7 O 0.28351 0.27548 0.46120 1.00000
  O8 O 0.78291 0.22635 0.98116 1.00000
  O9 O 0.77283 0.21767 0.51973 1.00000
  O10 O 0.27506 0.28274 0.03945 1.00000
  O11 O 0.22216 0.78705 0.46837 1.00000
  O12 O 0.71805 0.71040 0.96349 1.00000
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