Ba3SrSm2(CuO2)6

Alexandria ALEX

Alex-ID: agm003229822 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula

Ba3SrSm2(CuO2)6

Alex-ID

agm003229822

Elements

Sites

Space group

I4mm (#107)

Crystal system

tetragonal

Volume

365.29

Å³

Cell a

12.6719

Cell b

12.6719

Cell c

12.6719

α angle

154.92

β angle

154.92

γ angle

35.77

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba3SrSm2(CuO2)6

12.00 · 50.0%

1.00 · 4.2%

6.00 · 25.0%

3.00 · 12.5%

2.00 · 8.3%

Energy & Stability

Energy above hull

0.0140

eV/atom

Formation energy

-2.2051

eV/atom

Corrected total energy

-154.2865

Raw total energy

-145.8590

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0611

DOS at Fermi level

12.9049

Total magnetisation

0.0022

μB

Additional Information

Prototype ID

AB2C3D6E12_3_spg107

Decomposition

BaCuO2 Ba2Sm(CuO2)4 Sr2CuO3 Ba(CuO)2 Sm2O3

Computed at

2021-12-25 18:32:49

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: agm003229822).

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 agm003229822
data_agm003229822
_cell_length_a     12.67185
_cell_length_b     12.67185
_cell_length_c     12.67185
_cell_angle_alpha  154.91528
_cell_angle_beta   154.91528
_cell_angle_gamma  35.77061
_cell_volume       365.28608
_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
  O1 O 0.56170 0.06623 0.00000 1.00000
  O2 O 0.06623 0.56170 0.00000 1.00000
  O3 O 0.56170 0.56170 0.49546 1.00000
  O4 O 0.06623 0.06623 0.50454 1.00000
  O5 O 0.43932 0.93831 0.00000 1.00000
  O6 O 0.93831 0.43932 0.00000 1.00000
  O7 O 0.43932 0.43932 0.50102 1.00000
  O8 O 0.93831 0.93831 0.49898 1.00000
  O9 O 0.42236 0.92236 0.50000 1.00000
  O10 O 0.92236 0.42236 0.50000 1.00000
  O11 O 0.07263 0.57263 0.50000 1.00000
  O12 O 0.57263 0.07263 0.50000 1.00000
  Sr1 Sr 0.39712 0.39712 0.00000 1.00000
  Cu1 Cu 0.32146 0.82146 0.50000 1.00000
  Cu2 Cu 0.82146 0.32146 0.50000 1.00000
  Cu3 Cu 0.18256 0.68256 0.50000 1.00000
  Cu4 Cu 0.68256 0.18256 0.50000 1.00000
  Cu5 Cu 0.99750 0.49750 0.50000 1.00000
  Cu6 Cu 0.49750 0.99750 0.50000 1.00000
  Ba1 Ba 0.90425 0.90425 0.00000 1.00000
  Ba2 Ba 0.09650 0.09650 0.00000 1.00000
  Ba3 Ba 0.59620 0.59620 0.00000 1.00000
  Sm1 Sm 0.75134 0.75134 0.00000 1.00000
  Sm2 Sm 0.25047 0.25047 0.00000 1.00000

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