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Na10Co2O9

Alexandria ALEX

Alex-ID: agm007991966 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Na10Co2O9
Alex-ID
agm007991966
Elements
3
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
312.21
ų
Cell a
6.1988
Å
Cell b
6.2032
Å
Cell c
9.1236
Å
α angle
95.24
°
β angle
89.97
°
γ angle
116.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na10Co2O9
Na
10.00 · 47.6%
Co
2.00 · 9.5%
O
9.00 · 42.9%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-1.5449
eV/atom
Corrected total energy
-104.5056
eV
Raw total energy
-94.4370
eV

Electronic Structure

Indirect band gap
0.8069
eV
Direct band gap
0.8615
eV
DOS at Fermi level
-0.2277
Total magnetisation
10.1062
μB

Additional Information

Prototype ID

A2B9C10_1_spg1

Decomposition

Na8CoO6 Na4CoO4

Computed at

2024-12-01 03:41:57.208600

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: agm007991966).

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 agm007991966
data_agm007991966
_cell_length_a     6.19879
_cell_length_b     6.20319
_cell_length_c     9.12363
_cell_angle_alpha  95.23718
_cell_angle_beta   89.97077
_cell_angle_gamma  116.54581
_cell_volume       312.20965
_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 0.65699 0.43017 0.70925 1.00000
  Na2 Na 0.34301 0.56983 0.29075 1.00000
  Na3 Na 0.50545 0.80759 0.90898 1.00000
  Na4 Na 0.94600 0.73980 0.05086 1.00000
  Na5 Na 0.05400 0.26020 0.94914 1.00000
  Na6 Na 0.85364 0.58634 0.40052 1.00000
  Na7 Na 0.14636 0.41366 0.59948 1.00000
  Na8 Na 0.63379 0.88386 0.58824 1.00000
  Na9 Na 0.36621 0.11614 0.41176 1.00000
  Na10 Na 0.49455 0.19241 0.09102 1.00000
  Co1 Co 0.86546 0.13255 0.24650 1.00000
  Co2 Co 0.13454 0.86745 0.75350 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.60944 0.87272 0.15301 1.00000
  O3 O 0.81706 0.17987 0.43804 1.00000
  O4 O 0.89714 0.40851 0.16856 1.00000
  O5 O 0.14294 0.11463 0.19985 1.00000
  O6 O 0.85706 0.88537 0.80015 1.00000
  O7 O 0.10286 0.59149 0.83144 1.00000
  O8 O 0.18294 0.82013 0.56196 1.00000
  O9 O 0.39056 0.12728 0.84699 1.00000
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