Sr3CaIn2(SbO6)2

Alexandria ALEX

Alex-ID: agm010827313 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Sr3CaIn2(SbO6)2

Alex-ID

agm010827313

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

273.40

Å³

Cell a

5.7429

Cell b

5.8296

Cell c

8.1662

α angle

89.95

β angle

89.92

γ angle

89.97

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr3CaIn2(SbO6)2

3.00 · 15.0%

1.00 · 5.0%

2.00 · 10.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0065

eV/atom

Formation energy

-2.5835

eV/atom

Corrected total energy

-132.0228

Raw total energy

-123.5954

Electronic Structure

Indirect band gap

1.8728

Direct band gap

1.9644

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ca2InSbO6 Sr2InSbO6

Computed at

2024-04-07 23:19:22

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: agm010827313).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010827313
data_agm010827313
_cell_length_a     5.74287
_cell_length_b     5.82964
_cell_length_c     8.16624
_cell_angle_alpha  89.95102
_cell_angle_beta   89.92065
_cell_angle_gamma  89.97486
_cell_volume       273.39609
_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 0.49316 0.96213 0.75047 1.00000
  Sr2 Sr 0.99035 0.53517 0.24939 1.00000
  Sr3 Sr 0.51073 0.04179 0.24913 1.00000
  Ca1 Ca 0.01134 0.45067 0.74788 1.00000
  In1 In 0.49968 0.50091 0.99718 1.00000
  In2 In 0.00074 0.99684 0.50156 1.00000
  Sb1 Sb 0.50160 0.50002 0.50275 1.00000
  Sb2 Sb 0.99860 0.99927 0.99778 1.00000
  O1 O 0.77939 0.29740 0.45920 1.00000
  O2 O 0.27829 0.20196 0.95965 1.00000
  O3 O 0.21603 0.69380 0.55185 1.00000
  O4 O 0.71521 0.80278 0.03718 1.00000
  O5 O 0.69465 0.78170 0.45780 1.00000
  O6 O 0.18813 0.71409 0.94646 1.00000
  O7 O 0.29873 0.22470 0.54749 1.00000
  O8 O 0.80014 0.27755 0.04483 1.00000
  O9 O 0.60073 0.52169 0.73956 1.00000
  O10 O 0.07954 0.97237 0.23829 1.00000
  O11 O 0.42157 0.48221 0.26175 1.00000
  O12 O 0.92139 0.04296 0.75979 1.00000

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