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Ca2Nb2CoO8

Alexandria ALEX

Alex-ID: agm005287394 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ca2Nb2CoO8
Alex-ID
agm005287394
Elements
4
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
329.59
ų
Cell a
10.0433
Å
Cell b
10.0433
Å
Cell c
5.5045
Å
α angle
88.47
°
β angle
88.47
°
γ angle
36.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Nb2CoO8
Ca
4.00 · 15.4%
Nb
4.00 · 15.4%
Co
2.00 · 7.7%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.1051
eV/atom
Formation energy
-2.9051
eV/atom
Corrected total energy
-217.3998
eV
Raw total energy
-202.4151
eV

Electronic Structure

Indirect band gap
2.7179
eV
Direct band gap
2.7312
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0918
μB

Additional Information

Prototype ID

AB2C2D8_5_spg2

Decomposition

Ca2Nb2O7 CoO

Computed at

2023-05-10 19:28:23.375943

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: agm005287394).

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 agm005287394
data_agm005287394
_cell_length_a     10.04331
_cell_length_b     10.04331
_cell_length_c     5.50452
_cell_angle_alpha  88.46891
_cell_angle_beta   88.46891
_cell_angle_gamma  36.43088
_cell_volume       329.59461
_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
  Ca1 Ca 0.09934 0.48511 0.24318 1.00000
  Ca2 Ca 0.51489 0.90066 0.25682 1.00000
  Ca3 Ca 0.90066 0.51489 0.75682 1.00000
  Ca4 Ca 0.48511 0.09934 0.74318 1.00000
  Nb1 Nb 0.95342 0.26772 0.24076 1.00000
  Nb2 Nb 0.73228 0.04658 0.25924 1.00000
  Nb3 Nb 0.04658 0.73228 0.75924 1.00000
  Nb4 Nb 0.26772 0.95342 0.74076 1.00000
  Co1 Co 0.35819 0.64181 0.25000 1.00000
  Co2 Co 0.64181 0.35819 0.75000 1.00000
  O1 O 0.94004 0.20047 0.90450 1.00000
  O2 O 0.79953 0.05996 0.59550 1.00000
  O3 O 0.05996 0.79953 0.09550 1.00000
  O4 O 0.20047 0.94004 0.40450 1.00000
  O5 O 0.70014 0.41159 0.41796 1.00000
  O6 O 0.58841 0.29986 0.08204 1.00000
  O7 O 0.29986 0.58841 0.58204 1.00000
  O8 O 0.41159 0.70014 0.91796 1.00000
  O9 O 0.12600 0.23937 0.48271 1.00000
  O10 O 0.76063 0.87400 0.01729 1.00000
  O11 O 0.54060 0.82629 0.65436 1.00000
  O12 O 0.17371 0.45940 0.84564 1.00000
  O13 O 0.45940 0.17371 0.34564 1.00000
  O14 O 0.82629 0.54060 0.15436 1.00000
  O15 O 0.23937 0.12600 0.98271 1.00000
  O16 O 0.87400 0.76063 0.51729 1.00000
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