Na9Co2O7
Alexandria ALEXAlex-ID: agm007990760 · Space group: Pca2_1 (#29)
Basic Information
Formula
Na9Co2O7
Alex-ID
agm007990760
Elements
3
Sites
72
Space group
Pca2_1 (#29)
Crystal system
orthorhombic
Volume
982.08
ų
Cell a
9.4598
Å
Cell b
10.0136
Å
Cell c
10.3676
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na9Co2O7
Na
36.00 · 50.0%
Co
8.00 · 11.1%
O
28.00 · 38.9%
Energy & Stability
Energy above hull
0.0133
eV/atom
Formation energy
-1.5159
eV/atom
Corrected total energy
-352.4469
eV
Raw total energy
-317.7907
eV
Electronic Structure
Indirect band gap
1.4194
eV
Direct band gap
1.4216
eV
DOS at Fermi level
-0.0025
Total magnetisation
28.0689
μB
Additional Information
Prototype ID
A2B7C9_0_spg205
Decomposition
Na5CoO4 Na4CoO3
Computed at
2024-12-14 08:37:24
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: agm007990760).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007990760
data_agm007990760
_cell_length_a 9.45978
_cell_length_b 10.01360
_cell_length_c 10.36755
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 982.08169
_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 0.56806 0.33167 0.25427 1.00000
Na2 Na 0.43194 0.66833 0.75427 1.00000
Na3 Na 0.93194 0.33167 0.75427 1.00000
Na4 Na 0.06806 0.66833 0.25427 1.00000
Na5 Na 0.92598 0.95189 0.46584 1.00000
Na6 Na 0.07402 0.04811 0.96584 1.00000
Na7 Na 0.57402 0.95189 0.96584 1.00000
Na8 Na 0.42598 0.04811 0.46584 1.00000
Na9 Na 0.01233 0.74891 0.99161 1.00000
Na10 Na 0.98767 0.25109 0.49161 1.00000
Na11 Na 0.48767 0.74891 0.49161 1.00000
Na12 Na 0.51233 0.25109 0.99161 1.00000
Na13 Na 0.52043 0.84216 0.23428 1.00000
Na14 Na 0.47957 0.15784 0.73428 1.00000
Na15 Na 0.97957 0.84216 0.73428 1.00000
Na16 Na 0.02043 0.15784 0.23428 1.00000
Na17 Na 0.71089 0.22754 0.55885 1.00000
Na18 Na 0.28911 0.77246 0.05885 1.00000
Na19 Na 0.78911 0.22754 0.05885 1.00000
Na20 Na 0.21089 0.77246 0.55885 1.00000
Na21 Na 0.41035 0.51089 0.02623 1.00000
Na22 Na 0.58965 0.48911 0.52623 1.00000
Na23 Na 0.08965 0.51089 0.52623 1.00000
Na24 Na 0.91035 0.48911 0.02623 1.00000
Na25 Na 0.77471 0.71638 0.38669 1.00000
Na26 Na 0.22529 0.28362 0.88669 1.00000
Na27 Na 0.72529 0.71638 0.88669 1.00000
Na28 Na 0.27471 0.28362 0.38669 1.00000
Na29 Na 0.84731 0.44131 0.32960 1.00000
Na30 Na 0.15269 0.55869 0.82960 1.00000
Na31 Na 0.65269 0.44131 0.82960 1.00000
Na32 Na 0.34731 0.55869 0.32960 1.00000
Na33 Na 0.83686 0.90175 0.13186 1.00000
Na34 Na 0.16314 0.09825 0.63186 1.00000
Na35 Na 0.66314 0.90175 0.63186 1.00000
Na36 Na 0.33686 0.09825 0.13186 1.00000
Co1 Co 0.69263 0.07080 0.30952 1.00000
Co2 Co 0.30737 0.92920 0.80952 1.00000
Co3 Co 0.80737 0.07080 0.80952 1.00000
Co4 Co 0.19263 0.92920 0.30952 1.00000
Co5 Co 0.65862 0.60110 0.14540 1.00000
Co6 Co 0.34138 0.39890 0.64540 1.00000
Co7 Co 0.84138 0.60110 0.64540 1.00000
Co8 Co 0.15862 0.39890 0.14540 1.00000
O1 O 0.80446 0.21483 0.33149 1.00000
O2 O 0.19554 0.78517 0.83149 1.00000
O3 O 0.69554 0.21483 0.83149 1.00000
O4 O 0.30446 0.78517 0.33149 1.00000
O5 O 0.84078 0.67520 0.16424 1.00000
O6 O 0.15922 0.32480 0.66424 1.00000
O7 O 0.65922 0.67520 0.66424 1.00000
O8 O 0.34078 0.32480 0.16424 1.00000
O9 O 0.54285 0.71969 0.04311 1.00000
O10 O 0.45715 0.28031 0.54311 1.00000
O11 O 0.95715 0.71969 0.54311 1.00000
O12 O 0.04285 0.28031 0.04311 1.00000
O13 O 0.65672 0.92064 0.40795 1.00000
O14 O 0.34328 0.07936 0.90795 1.00000
O15 O 0.84328 0.92064 0.90795 1.00000
O16 O 0.15672 0.07936 0.40795 1.00000
O17 O 0.59800 0.56702 0.31704 1.00000
O18 O 0.40200 0.43298 0.81704 1.00000
O19 O 0.90200 0.56702 0.81704 1.00000
O20 O 0.09800 0.43298 0.31704 1.00000
O21 O 0.59021 0.07074 0.15074 1.00000
O22 O 0.40979 0.92926 0.65074 1.00000
O23 O 0.90979 0.07074 0.65074 1.00000
O24 O 0.09021 0.92926 0.15074 1.00000
O25 O 0.66363 0.43233 0.06408 1.00000
O26 O 0.33637 0.56767 0.56408 1.00000
O27 O 0.83637 0.43233 0.56408 1.00000
O28 O 0.16363 0.56767 0.06408 1.00000
