Ba3CaEr2(CuO2)6

Alexandria ALEX

Alex-ID: agm010855950 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula

Ba3CaEr2(CuO2)6

Alex-ID

agm010855950

Elements

Sites

Space group

I4mm (#107)

Crystal system

tetragonal

Volume

352.94

Å³

Cell a

12.5248

Cell b

12.5248

Cell c

12.5248

α angle

154.91

β angle

154.91

γ angle

35.78

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba3CaEr2(CuO2)6

3.00 · 12.5%

1.00 · 4.2%

2.00 · 8.3%

6.00 · 25.0%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0538

eV/atom

Formation energy

-2.2152

eV/atom

Corrected total energy

-154.5185

Raw total energy

-146.0910

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0144

DOS at Fermi level

11.4896

Total magnetisation

0.0002

μB

Additional Information

Prototype ID

AB2C3D6E12_3_spg107

Decomposition

Ba2(CuO2)3 CaCu3O4 CaO Ba(CuO)2 Er2O3

Computed at

2024-05-03 05:59:13.701494

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: agm010855950).

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 agm010855950
data_agm010855950
_cell_length_a     12.52482
_cell_length_b     12.52482
_cell_length_c     12.52482
_cell_angle_alpha  154.90663
_cell_angle_beta   154.90663
_cell_angle_gamma  35.78316
_cell_volume       352.94492
_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 0.09519 0.09519 0.00000 1.00000
  Ba2 Ba 0.90337 0.90337 0.00000 1.00000
  Ba3 Ba 0.40412 0.40412 0.00000 1.00000
  Ca1 Ca 0.61029 0.61029 0.00000 1.00000
  Er1 Er 0.24798 0.24798 0.00000 1.00000
  Er2 Er 0.74946 0.74946 0.00000 1.00000
  Cu1 Cu 0.67894 0.17894 0.50000 1.00000
  Cu2 Cu 0.17894 0.67894 0.50000 1.00000
  Cu3 Cu 0.81422 0.31422 0.50000 1.00000
  Cu4 Cu 0.31422 0.81422 0.50000 1.00000
  Cu5 Cu 0.00400 0.50400 0.50000 1.00000
  Cu6 Cu 0.50400 0.00400 0.50000 1.00000
  O1 O 0.93295 0.93295 0.49080 1.00000
  O2 O 0.44215 0.44215 0.50920 1.00000
  O3 O 0.93295 0.44215 0.00000 1.00000
  O4 O 0.44215 0.93295 0.00000 1.00000
  O5 O 0.05828 0.05828 0.50191 1.00000
  O6 O 0.55637 0.55637 0.49809 1.00000
  O7 O 0.05828 0.55637 0.00000 1.00000
  O8 O 0.55637 0.05828 0.00000 1.00000
  O9 O 0.58011 0.08011 0.50000 1.00000
  O10 O 0.08011 0.58011 0.50000 1.00000
  O11 O 0.92778 0.42778 0.50000 1.00000
  O12 O 0.42778 0.92778 0.50000 1.00000

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