BaSr3Er2(CuO2)6

Alexandria ALEX

Alex-ID: agm010853353 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula

BaSr3Er2(CuO2)6

Alex-ID

agm010853353

Elements

Sites

Space group

I4mm (#107)

Crystal system

tetragonal

Volume

342.95

Å³

Cell a

12.3620

Cell b

12.3620

Cell c

12.3620

α angle

154.76

β angle

154.76

γ angle

35.99

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaSr3Er2(CuO2)6

1.00 · 4.2%

3.00 · 12.5%

2.00 · 8.3%

6.00 · 25.0%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0447

eV/atom

Formation energy

-2.2398

eV/atom

Corrected total energy

-154.3310

Raw total energy

-145.9035

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0064

DOS at Fermi level

7.5095

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

AB2C3D6E12_3_spg107

Decomposition

SrCuO2 Ba(CuO)2 Er2O3 CuO

Computed at

2024-04-14 04:08:09

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: agm010853353).

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 agm010853353
data_agm010853353
_cell_length_a     12.36203
_cell_length_b     12.36203
_cell_length_c     12.36203
_cell_angle_alpha  154.76459
_cell_angle_beta   154.76459
_cell_angle_gamma  35.98923
_cell_volume       342.95100
_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
  Ba1 Ba 0.40551 0.40551 0.00000 1.00000
  Sr1 Sr 0.89990 0.89990 0.00000 1.00000
  Sr2 Sr 0.09964 0.09964 0.00000 1.00000
  Sr3 Sr 0.60003 0.60003 0.00000 1.00000
  Er1 Er 0.74909 0.74909 0.00000 1.00000
  Er2 Er 0.24951 0.24951 0.00000 1.00000
  Cu1 Cu 0.31883 0.81883 0.50000 1.00000
  Cu2 Cu 0.81883 0.31883 0.50000 1.00000
  Cu3 Cu 0.17847 0.67847 0.50000 1.00000
  Cu4 Cu 0.67847 0.17847 0.50000 1.00000
  Cu5 Cu 0.00188 0.50188 0.50000 1.00000
  Cu6 Cu 0.50188 0.00188 0.50000 1.00000
  O1 O 0.56163 0.05786 0.00000 1.00000
  O2 O 0.05786 0.56163 0.00000 1.00000
  O3 O 0.56163 0.56163 0.50377 1.00000
  O4 O 0.05786 0.05786 0.49623 1.00000
  O5 O 0.43763 0.93829 0.00000 1.00000
  O6 O 0.93829 0.43763 0.00000 1.00000
  O7 O 0.43763 0.43763 0.49934 1.00000
  O8 O 0.93829 0.93829 0.50066 1.00000
  O9 O 0.42431 0.92431 0.50000 1.00000
  O10 O 0.92431 0.42431 0.50000 1.00000
  O11 O 0.07926 0.57926 0.50000 1.00000
  O12 O 0.57926 0.07926 0.50000 1.00000

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