Sr3CaSm2(BiO6)2

Alexandria ALEX

Alex-ID: agm010830482 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Sr3CaSm2(BiO6)2

Alex-ID

agm010830482

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

316.05

Å³

Cell a

5.9382

Cell b

6.1649

Cell c

8.6340

α angle

89.73

β angle

89.53

γ angle

89.65

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr3CaSm2(BiO6)2

3.00 · 15.0%

1.00 · 5.0%

2.00 · 10.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0421

eV/atom

Formation energy

-2.7782

eV/atom

Corrected total energy

-139.3430

Raw total energy

-130.9155

Electronic Structure

Indirect band gap

1.8473

Direct band gap

1.9989

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D3E12_28_spg1

Decomposition

SrCaSmBiO6 Sr2SmBiO6

Computed at

2025-02-07 12:29:53

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: agm010830482).

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 agm010830482
data_agm010830482
_cell_length_a     5.93818
_cell_length_b     6.16486
_cell_length_c     8.63398
_cell_angle_alpha  89.72962
_cell_angle_beta   89.52841
_cell_angle_gamma  89.65062
_cell_volume       316.05310
_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 0.01084 0.96041 0.23584 1.00000
  Sr2 Sr 0.99887 0.49471 0.48914 1.00000
  Sr3 Sr 0.49976 0.00922 0.98173 1.00000
  Ca1 Ca 0.50353 0.53565 0.73009 1.00000
  Sm1 Sm 0.49326 0.45695 0.22079 1.00000
  Sm2 Sm 0.99241 0.04758 0.72361 1.00000
  Bi1 Bi 0.49764 0.98006 0.50158 1.00000
  Bi2 Bi 0.00383 0.52120 0.99467 1.00000
  O1 O 0.87704 0.84074 0.93215 1.00000
  O2 O 0.37061 0.66592 0.42756 1.00000
  O3 O 0.19448 0.25492 0.09079 1.00000
  O4 O 0.68180 0.25007 0.59916 1.00000
  O5 O 0.35123 0.89754 0.72675 1.00000
  O6 O 0.85649 0.57709 0.22470 1.00000
  O7 O 0.60361 0.08512 0.27358 1.00000
  O8 O 0.12648 0.41369 0.77076 1.00000
  O9 O 0.78500 0.80088 0.57895 1.00000
  O10 O 0.28963 0.69981 0.07277 1.00000
  O11 O 0.17911 0.13448 0.47133 1.00000
  O12 O 0.68439 0.37394 0.95405 1.00000

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