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Na2Ac2CoO6

Alexandria ALEX

Alex-ID: agm004572065 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na2Ac2CoO6
Alex-ID
agm004572065
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
162.46
ų
Cell a
6.1927
Å
Cell b
6.1927
Å
Cell c
6.0590
Å
α angle
59.27
°
β angle
59.27
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ac2CoO6
Na
2.00 · 18.2%
Ac
2.00 · 18.2%
Co
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.4213
eV/atom
Formation energy
-2.1367
eV/atom
Corrected total energy
-71.2319
eV
Raw total energy
-65.1442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3297
Total magnetisation
1.0005
μB

Additional Information

Prototype ID

AB2C2D6_240_spg166

Decomposition

Na3CoO3 AcO2 NaCoO2 Ac2O3

Computed at

2022-06-24 16:33:35.087193

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: agm004572065).

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 agm004572065
data_agm004572065
_cell_length_a     6.19274
_cell_length_b     6.19274
_cell_length_c     6.05902
_cell_angle_alpha  59.26722
_cell_angle_beta   59.26722
_cell_angle_gamma  60.00000
_cell_volume       162.46247
_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
  Na1 Na 0.41951 0.41951 0.74147 1.00000
  Na2 Na 0.58049 0.58049 0.25853 1.00000
  Ac1 Ac 0.78999 0.78999 0.63004 1.00000
  Ac2 Ac 0.21001 0.21001 0.36996 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  O1 O 0.77855 0.77855 0.24739 1.00000
  O2 O 0.19551 0.77855 0.24739 1.00000
  O3 O 0.77855 0.19551 0.24739 1.00000
  O4 O 0.22145 0.80449 0.75261 1.00000
  O5 O 0.80449 0.22145 0.75261 1.00000
  O6 O 0.22145 0.22145 0.75261 1.00000
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