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BaSr2Y2Co(NiO5)2

Alexandria ALEX

Alex-ID: agm010348905 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
BaSr2Y2Co(NiO5)2
Alex-ID
agm010348905
Elements
6
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
246.23
ų
Cell a
6.8367
Å
Cell b
6.8367
Å
Cell c
7.2041
Å
α angle
74.79
°
β angle
105.21
°
γ angle
130.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr2Y2Co(NiO5)2
Ba
1.00 · 5.6%
Sr
2.00 · 11.1%
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
0.0208
eV/atom
Formation energy
-2.5498
eV/atom
Corrected total energy
-132.3970
eV
Raw total energy
-119.1721
eV

Electronic Structure

Indirect band gap
0.8417
eV
Direct band gap
0.9071
eV
DOS at Fermi level
-0.0710
Total magnetisation
4.9993
μB

Additional Information

Prototype ID

ABC2D2E2F10_15_spg8

Decomposition

BaSr2CoO5 Y2O3 NiO

Computed at

2024-12-31 13:51:56

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: agm010348905).

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 agm010348905
data_agm010348905
_cell_length_a     6.83670
_cell_length_b     6.83670
_cell_length_c     7.20413
_cell_angle_alpha  74.79485
_cell_angle_beta   105.20515
_cell_angle_gamma  130.19217
_cell_volume       246.22998
_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 0.64749 0.35251 0.02525 1.00000
  Sr1 Sr 0.49841 0.50159 0.49747 1.00000
  Sr2 Sr 0.35503 0.64497 0.96954 1.00000
  Y1 Y 0.81190 0.18810 0.62675 1.00000
  Y2 Y 0.18675 0.81325 0.37375 1.00000
  Co1 Co 0.99952 0.00048 0.00015 1.00000
  Ni1 Ni 0.09356 0.90644 0.72942 1.00000
  Ni2 Ni 0.90550 0.09450 0.27261 1.00000
  O1 O 0.20193 0.25470 0.79407 1.00000
  O2 O 0.74530 0.79807 0.79407 1.00000
  O3 O 0.79252 0.75053 0.20572 1.00000
  O4 O 0.24947 0.20748 0.20572 1.00000
  O5 O 0.84693 0.15307 0.97776 1.00000
  O6 O 0.15561 0.84439 0.02251 1.00000
  O7 O 0.93912 0.58424 0.62978 1.00000
  O8 O 0.41576 0.06088 0.62978 1.00000
  O9 O 0.06087 0.41766 0.37298 1.00000
  O10 O 0.58234 0.93913 0.37298 1.00000
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