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Ba2YCoO5

Alexandria ALEX

Alex-ID: agm005150164 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ba2YCoO5
Alex-ID
agm005150164
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
314.66
ų
Cell a
3.5642
Å
Cell b
7.6569
Å
Cell c
11.8555
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2YCoO5
Ba
4.00 · 22.2%
Y
2.00 · 11.1%
Co
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0816
eV/atom
Formation energy
-2.7562
eV/atom
Corrected total energy
-134.0583
eV
Raw total energy
-123.2874
eV

Electronic Structure

Indirect band gap
1.2577
eV
Direct band gap
1.2629
eV
DOS at Fermi level
-0.0017
Total magnetisation
8.0404
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Ba2YCoO5

Computed at

2023-01-17 11:03:34.249569

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: agm005150164).

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 agm005150164
data_agm005150164
_cell_length_a     3.56415
_cell_length_b     7.65691
_cell_length_c     11.85552
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.45849
_cell_volume       314.65677
_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 0.85748 0.71496 0.83575 1.00000
  Ba2 Ba 0.09851 0.19703 0.65845 1.00000
  Ba3 Ba 0.14252 0.28504 0.33575 1.00000
  Ba4 Ba 0.90149 0.80297 0.15845 1.00000
  Y1 Y 0.80062 0.60125 0.54300 1.00000
  Y2 Y 0.19938 0.39875 0.04300 1.00000
  Co1 Co 0.55497 0.10994 0.91956 1.00000
  Co2 Co 0.44503 0.89006 0.41956 1.00000
  O1 O 0.34245 0.68491 0.00947 1.00000
  O2 O 0.67944 0.35888 0.91258 1.00000
  O3 O 0.49425 0.98851 0.78782 1.00000
  O4 O 0.28943 0.57886 0.66319 1.00000
  O5 O 0.96083 0.92166 0.49416 1.00000
  O6 O 0.65755 0.31509 0.50947 1.00000
  O7 O 0.32056 0.64112 0.41258 1.00000
  O8 O 0.50575 0.01149 0.28782 1.00000
  O9 O 0.71057 0.42114 0.16319 1.00000
  O10 O 0.03917 0.07834 0.99416 1.00000
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