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NbZn(CoO3)2

Alexandria ALEX

Alex-ID: agm004950720 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
NbZn(CoO3)2
Alex-ID
agm004950720
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
106.37
ų
Cell a
5.1078
Å
Cell b
5.1083
Å
Cell c
5.5557
Å
α angle
62.61
°
β angle
62.61
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbZn(CoO3)2
Nb
1.00 · 10.0%
Zn
1.00 · 10.0%
Co
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0952
eV/atom
Formation energy
-1.9621
eV/atom
Corrected total energy
-74.9660
eV
Raw total energy
-67.0042
eV

Electronic Structure

Indirect band gap
1.9594
eV
Direct band gap
2.0008
eV
DOS at Fermi level
0.0000
Total magnetisation
2.9209
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Co3O4 Nb2CoO6 ZnO

Computed at

2022-07-29 12:47:44.487759

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: agm004950720).

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 agm004950720
data_agm004950720
_cell_length_a     5.10776
_cell_length_b     5.10827
_cell_length_c     5.55566
_cell_angle_alpha  62.61147
_cell_angle_beta   62.61473
_cell_angle_gamma  60.00444
_cell_volume       106.36748
_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
  Nb1 Nb 0.31400 0.31386 0.05820 1.00000
  Zn1 Zn 0.79549 0.79545 0.61378 1.00000
  Co1 Co 0.52078 0.52077 0.43766 1.00000
  Co2 Co 0.01116 0.01116 0.96657 1.00000
  O1 O 0.62203 0.22535 0.22551 1.00000
  O2 O 0.22516 0.92704 0.22568 1.00000
  O3 O 0.92700 0.62205 0.22518 1.00000
  O4 O 0.38546 0.73473 0.75429 1.00000
  O5 O 0.73471 0.12577 0.75421 1.00000
  O6 O 0.12582 0.38542 0.75412 1.00000
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