BaSr4YCo2(Ni2O7)2

Alexandria ALEX

Alex-ID: agm010377935 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

BaSr4YCo2(Ni2O7)2

Alex-ID

agm010377935

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

363.34

Å³

Cell a

5.6555

Cell b

5.6555

Cell c

12.0202

α angle

76.55

β angle

76.55

γ angle

89.17

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaSr4YCo2(Ni2O7)2

1.00 · 3.8%

4.00 · 15.4%

1.00 · 3.8%

2.00 · 7.7%

4.00 · 15.4%

14.00 · 53.8%

Energy & Stability

Energy above hull

0.0693

eV/atom

Formation energy

-2.0799

eV/atom

Corrected total energy

-176.0180

Raw total energy

-153.7820

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0272

DOS at Fermi level

2.2996

Total magnetisation

14.9971

μB

Additional Information

Prototype ID

ABC2D4E4F14_1_spg5

Decomposition

Ba6Y2Co4O15 Sr2CoO4 SrO Y2O3 Ni NiO

Computed at

2024-06-24 11:30:59.251924

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: agm010377935).

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 agm010377935
data_agm010377935
_cell_length_a     5.65549
_cell_length_b     5.65549
_cell_length_c     12.02019
_cell_angle_alpha  76.55003
_cell_angle_beta   76.55003
_cell_angle_gamma  89.17141
_cell_volume       363.34189
_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 0.50000 0.50000 0.50000 1.00000
  Sr1 Sr 0.13949 0.13949 0.19791 1.00000
  Sr2 Sr 0.33154 0.33154 0.80075 1.00000
  Sr3 Sr 0.66846 0.66846 0.19925 1.00000
  Sr4 Sr 0.86051 0.86051 0.80209 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.31639 0.68361 0.00000 1.00000
  Co2 Co 0.68361 0.31639 0.00000 1.00000
  Ni1 Ni 0.09036 0.58703 0.32796 1.00000
  Ni2 Ni 0.41297 0.90964 0.67204 1.00000
  Ni3 Ni 0.58703 0.09036 0.32796 1.00000
  Ni4 Ni 0.90964 0.41297 0.67204 1.00000
  O1 O 0.68710 0.68710 0.64926 1.00000
  O2 O 0.68925 0.15977 0.64465 1.00000
  O3 O 0.34000 0.34000 0.99682 1.00000
  O4 O 0.14800 0.69937 0.14729 1.00000
  O5 O 0.30063 0.85200 0.85271 1.00000
  O6 O 0.83545 0.83545 0.36427 1.00000
  O7 O 0.84023 0.31075 0.35535 1.00000
  O8 O 0.15977 0.68925 0.64465 1.00000
  O9 O 0.16455 0.16455 0.63573 1.00000
  O10 O 0.69937 0.14800 0.14729 1.00000
  O11 O 0.85200 0.30063 0.85271 1.00000
  O12 O 0.66000 0.66000 0.00318 1.00000
  O13 O 0.31075 0.84023 0.35535 1.00000
  O14 O 0.31290 0.31290 0.35074 1.00000

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