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Ba2Co9O14

Alexandria ALEX

Alex-ID: agm005243742 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2Co9O14
Alex-ID
agm005243742
Elements
3
Sites
25
Space group
R-3m (#166)
Crystal system
trigonal
Volume
293.63
ų
Cell a
10.4440
Å
Cell b
10.4440
Å
Cell c
10.4440
Å
α angle
32.57
°
β angle
32.57
°
γ angle
32.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Co9O14
Ba
2.00 · 8.0%
Co
9.00 · 36.0%
O
14.00 · 56.0%

Energy & Stability

Energy above hull
0.1293
eV/atom
Formation energy
-1.5218
eV/atom
Corrected total energy
-175.4195
eV
Raw total energy
-148.7214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3896
Total magnetisation
6.2248
μB

Additional Information

Prototype ID

A2B9C14_1_spg166

Decomposition

Ba2CoO4 CoO Co3O4

Computed at

2023-05-10 08:28:57.099844

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: agm005243742).

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 agm005243742
data_agm005243742
_cell_length_a     10.44404
_cell_length_b     10.44404
_cell_length_c     10.44404
_cell_angle_alpha  32.57182
_cell_angle_beta   32.57182
_cell_angle_gamma  32.57182
_cell_volume       293.62570
_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 0.88362 0.88362 0.88362 1.00000
  Ba2 Ba 0.11638 0.11638 0.11638 1.00000
  Co1 Co 0.23177 0.23177 0.23177 1.00000
  Co2 Co 0.76823 0.76823 0.76823 1.00000
  Co3 Co 0.58559 0.58559 0.58559 1.00000
  Co4 Co 0.41441 0.41441 0.41441 1.00000
  Co5 Co 0.50000 0.50000 0.50000 1.00000
  Co6 Co 0.50000 0.00000 0.50000 1.00000
  Co7 Co 0.00000 0.50000 0.50000 1.00000
  Co8 Co 0.50000 0.50000 0.00000 1.00000
  Co9 Co 0.00000 0.00000 0.00000 1.00000
  O1 O 0.84432 0.39131 0.39131 1.00000
  O2 O 0.39131 0.39131 0.84432 1.00000
  O3 O 0.39131 0.84432 0.39131 1.00000
  O4 O 0.60869 0.60869 0.15568 1.00000
  O5 O 0.60869 0.15568 0.60869 1.00000
  O6 O 0.15568 0.60869 0.60869 1.00000
  O7 O 0.29635 0.29635 0.29635 1.00000
  O8 O 0.70365 0.70365 0.70365 1.00000
  O9 O 0.79247 0.79247 0.30013 1.00000
  O10 O 0.79247 0.30013 0.79247 1.00000
  O11 O 0.30013 0.79247 0.79247 1.00000
  O12 O 0.20753 0.69987 0.20753 1.00000
  O13 O 0.20753 0.20753 0.69987 1.00000
  O14 O 0.69987 0.20753 0.20753 1.00000
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