Ba2CaY(Co4O7)2

Alexandria ALEX

Alex-ID: agm005282465 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula

Ba2CaY(Co4O7)2

Alex-ID

agm005282465

Elements

Sites

Space group

P3m1 (#156)

Crystal system

trigonal

Volume

391.17

Å³

Cell a

6.7526

Cell b

6.7526

Cell c

9.9058

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2CaY(Co4O7)2

2.00 · 7.7%

1.00 · 3.8%

8.00 · 30.8%

14.00 · 53.8%

Energy & Stability

Energy above hull

0.4068

eV/atom

Formation energy

-1.6247

eV/atom

Corrected total energy

-180.9580

Raw total energy

-156.1340

Electronic Structure

Indirect band gap

0.0886

Direct band gap

0.1717

DOS at Fermi level

4.6379

Total magnetisation

12.7628

μB

Additional Information

Prototype ID

ABC2D8E14_1_spg156

Decomposition

Ba2CaY(Co4O7)2

Computed at

2023-05-10 17:47:57.928144

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: agm005282465).

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 agm005282465
data_agm005282465
_cell_length_a     6.75264
_cell_length_b     6.75264
_cell_length_c     9.90577
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       391.17008
_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 0.66667 0.33333 0.08003 1.00000
  Ba2 Ba 0.00000 0.00000 0.60539 1.00000
  Ca1 Ca 0.00000 0.00000 0.97311 1.00000
  Y1 Y 0.66667 0.33333 0.48378 1.00000
  Co1 Co 0.52269 0.47731 0.77555 1.00000
  Co2 Co 0.33333 0.66667 0.40117 1.00000
  Co3 Co 0.52269 0.04537 0.77555 1.00000
  Co4 Co 0.95463 0.47731 0.77555 1.00000
  Co5 Co 0.67594 0.83797 0.23015 1.00000
  Co6 Co 0.16203 0.32406 0.23015 1.00000
  Co7 Co 0.16203 0.83797 0.23015 1.00000
  Co8 Co 0.33333 0.66667 0.75116 1.00000
  O1 O 0.49649 0.50351 0.38471 1.00000
  O2 O 0.41584 0.20792 0.68350 1.00000
  O3 O 0.49649 0.99298 0.38471 1.00000
  O4 O 0.79208 0.58416 0.68350 1.00000
  O5 O 0.79208 0.20792 0.68350 1.00000
  O6 O 0.62963 0.81482 0.83529 1.00000
  O7 O 0.00702 0.50351 0.38471 1.00000
  O8 O 0.86594 0.13406 0.14893 1.00000
  O9 O 0.18518 0.37037 0.83529 1.00000
  O10 O 0.86594 0.73188 0.14893 1.00000
  O11 O 0.33333 0.66667 0.20827 1.00000
  O12 O 0.26812 0.13406 0.14893 1.00000
  O13 O 0.18518 0.81482 0.83529 1.00000
  O14 O 0.33333 0.66667 0.57850 1.00000

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