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Ba2TaCoO6

Alexandria ALEX

Alex-ID: agm002298787 · Space group: Fm-3m (#225)

Basic Information

Formula
Ba2TaCoO6
Alex-ID
agm002298787
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
130.43
ų
Cell a
5.6924
Å
Cell b
5.6925
Å
Cell c
5.6925
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TaCoO6
Co
1.00 · 10.0%
Ba
2.00 · 20.0%
O
6.00 · 60.0%
Ta
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
-2.8210
eV/atom
Corrected total energy
-80.7816
eV
Raw total energy
-74.6938
eV

Electronic Structure

Indirect band gap
1.4503
eV
Direct band gap
1.4503
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

BaCoO3 Ba3Ta2CoO9

Computed at

2018-10-15 15:01:17

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: agm002298787).

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 agm002298787
data_agm002298787
_cell_length_a     5.69240
_cell_length_b     5.69249
_cell_length_c     5.69248
_cell_angle_alpha  59.99718
_cell_angle_beta   59.99881
_cell_angle_gamma  59.99886
_cell_volume       130.42690
_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
  Co1 Co 1.00000 0.00001 0.99999 1.00000
  Ba1 Ba 0.25001 0.25002 0.25000 1.00000
  Ba2 Ba 0.74999 0.75000 0.74998 1.00000
  O1 O 0.24935 0.75049 0.75079 1.00000
  O2 O 0.75047 0.75084 0.24930 1.00000
  O3 O 0.75084 0.24937 0.75045 1.00000
  O4 O 0.75065 0.24952 0.24919 1.00000
  O5 O 0.24916 0.75064 0.24953 1.00000
  O6 O 0.24953 0.24918 0.75069 1.00000
  Ta1 Ta 0.50000 0.50001 0.49999 1.00000
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