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SrCa3La2(SbO6)2

Alexandria ALEX

Alex-ID: agm005281035 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
SrCa3La2(SbO6)2
Alex-ID
agm005281035
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
285.58
ų
Cell a
5.7611
Å
Cell b
5.9716
Å
Cell c
8.3012
Å
α angle
90.03
°
β angle
90.08
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa3La2(SbO6)2
Sr
1.00 · 5.0%
Ca
3.00 · 15.0%
La
2.00 · 10.0%
Sb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-3.1008
eV/atom
Corrected total energy
-147.3090
eV
Raw total energy
-138.8815
eV

Electronic Structure

Indirect band gap
3.6577
eV
Direct band gap
3.8773
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_28_spg1

Decomposition

Ca2LaSbO6 SrCaLaSbO6

Computed at

2023-05-08 07:28:14.616218

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: agm005281035).

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 agm005281035
data_agm005281035
_cell_length_a     5.76106
_cell_length_b     5.97159
_cell_length_c     8.30116
_cell_angle_alpha  90.02611
_cell_angle_beta   90.08198
_cell_angle_gamma  90.10662
_cell_volume       285.58130
_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 0.51298 0.54691 0.75060 1.00000
  Ca1 Ca 0.01283 0.95220 0.25047 1.00000
  Ca2 Ca 0.00018 0.50314 0.49776 1.00000
  Ca3 Ca 0.49869 0.99458 0.00217 1.00000
  La1 La 0.48575 0.44445 0.24563 1.00000
  La2 La 0.98302 0.05118 0.74751 1.00000
  Sb1 Sb 0.50188 0.99799 0.49621 1.00000
  Sb2 Sb 0.99723 0.50125 0.00268 1.00000
  O1 O 0.82807 0.78580 0.93787 1.00000
  O2 O 0.32746 0.71652 0.43457 1.00000
  O3 O 0.17929 0.22275 0.06790 1.00000
  O4 O 0.68832 0.27150 0.55973 1.00000
  O5 O 0.38603 0.96434 0.72732 1.00000
  O6 O 0.88752 0.55672 0.23096 1.00000
  O7 O 0.61526 0.04546 0.26858 1.00000
  O8 O 0.09025 0.44997 0.77075 1.00000
  O9 O 0.78431 0.81659 0.55437 1.00000
  O10 O 0.28465 0.67981 0.05236 1.00000
  O11 O 0.22178 0.18502 0.44210 1.00000
  O12 O 0.71451 0.31382 0.96047 1.00000
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