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Ba2Y2Zr3CoO14

Alexandria ALEX

Alex-ID: agm010729908 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ba2Y2Zr3CoO14
Alex-ID
agm010729908
Elements
5
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.61
ų
Cell a
7.6466
Å
Cell b
7.6466
Å
Cell c
7.5025
Å
α angle
60.81
°
β angle
60.81
°
γ angle
60.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Y2Zr3CoO14
Ba
2.00 · 9.1%
Y
2.00 · 9.1%
Zr
3.00 · 13.6%
Co
1.00 · 4.5%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1760
eV/atom
Formation energy
-3.1061
eV/atom
Corrected total energy
-187.2879
eV
Raw total energy
-175.5818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
12.5421
Total magnetisation
3.1671
μB

Additional Information

Prototype ID

AB2C2D3E14_0_spg12

Decomposition

Y4Zr3O12 BaZrO3 Co3O4 BaCoO3 BaO10

Computed at

2024-05-31 03:42:50.699180

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: agm010729908).

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 agm010729908
data_agm010729908
_cell_length_a     7.64662
_cell_length_b     7.64662
_cell_length_c     7.50254
_cell_angle_alpha  60.81476
_cell_angle_beta   60.81476
_cell_angle_gamma  60.69334
_cell_volume       315.61082
_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 0.00000 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.50000 0.50000 1.00000
  Zr3 Zr 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  O1 O 0.32292 0.32292 0.43278 1.00000
  O2 O 0.94334 0.94334 0.78703 1.00000
  O3 O 0.33310 0.94073 0.83860 1.00000
  O4 O 0.94332 0.29727 0.42123 1.00000
  O5 O 0.29727 0.94332 0.42123 1.00000
  O6 O 0.94073 0.33310 0.83860 1.00000
  O7 O 0.67708 0.67708 0.56722 1.00000
  O8 O 0.05666 0.05666 0.21297 1.00000
  O9 O 0.66690 0.05927 0.16140 1.00000
  O10 O 0.05668 0.70273 0.57877 1.00000
  O11 O 0.70273 0.05668 0.57877 1.00000
  O12 O 0.05927 0.66690 0.16140 1.00000
  O13 O 0.34017 0.34017 0.90431 1.00000
  O14 O 0.65983 0.65983 0.09569 1.00000
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