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Ba2SrY2Co(NiO5)2

Alexandria ALEX

Alex-ID: agm010359253 · Space group: Cm (#8)

Basic Information

Formula
Ba2SrY2Co(NiO5)2
Alex-ID
agm010359253
Elements
6
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
253.12
ų
Cell a
6.9034
Å
Cell b
6.9034
Å
Cell c
7.2394
Å
α angle
74.83
°
β angle
105.17
°
γ angle
129.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SrY2Co(NiO5)2
Ba
2.00 · 11.1%
Sr
1.00 · 5.6%
Y
2.00 · 11.1%
Co
1.00 · 5.6%
Ni
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-2.5277
eV/atom
Corrected total energy
-132.2325
eV
Raw total energy
-119.0076
eV

Electronic Structure

Indirect band gap
1.0186
eV
Direct band gap
1.0787
eV
DOS at Fermi level
-0.0217
Total magnetisation
4.9923
μB

Additional Information

Prototype ID

ABC2D2E2F10_15_spg8

Decomposition

Ba2CoO4 SrO Y2O3 NiO

Computed at

2025-03-05 08:05:52

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: agm010359253).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010359253
data_agm010359253
_cell_length_a     6.90340
_cell_length_b     6.90340
_cell_length_c     7.23941
_cell_angle_alpha  74.83157
_cell_angle_beta   105.16843
_cell_angle_gamma  129.97742
_cell_volume       253.11920
_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 0.50045 0.49955 0.50398 1.00000
  Ba2 Ba 0.35135 0.64865 0.96899 1.00000
  Sr1 Sr 0.64935 0.35065 0.04851 1.00000
  Y1 Y 0.81245 0.18755 0.62648 1.00000
  Y2 Y 0.18646 0.81354 0.37184 1.00000
  Co1 Co 0.99990 0.00010 0.99924 1.00000
  Ni1 Ni 0.09754 0.90246 0.73215 1.00000
  Ni2 Ni 0.90259 0.09741 0.26530 1.00000
  O1 O 0.20170 0.24391 0.79494 1.00000
  O2 O 0.75609 0.79830 0.79494 1.00000
  O3 O 0.80081 0.75175 0.20487 1.00000
  O4 O 0.24825 0.19919 0.20487 1.00000
  O5 O 0.84466 0.15534 0.97546 1.00000
  O6 O 0.15196 0.84804 0.02320 1.00000
  O7 O 0.95311 0.58264 0.63398 1.00000
  O8 O 0.41736 0.04689 0.63398 1.00000
  O9 O 0.04298 0.41763 0.35861 1.00000
  O10 O 0.58237 0.95702 0.35861 1.00000
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