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CaNb2O6

Alexandria ALEX

Alex-ID: agm002174584 · Space group: C2/m (#12)

Basic Information

Formula
CaNb2O6
Alex-ID
agm002174584
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.47
ų
Cell a
3.8638
Å
Cell b
5.4296
Å
Cell c
7.3413
Å
α angle
114.09
°
β angle
90.00
°
γ angle
110.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNb2O6
Nb
2.00 · 22.2%
Ca
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-3.2441
eV/atom
Corrected total energy
-81.0877
eV
Raw total energy
-76.8740
eV

Electronic Structure

Indirect band gap
3.5519
eV
Direct band gap
3.6221
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_13_spg12

Decomposition

CaNb2O6

Computed at

2023-03-26 13:17:23.388147

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: agm002174584).

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 agm002174584
data_agm002174584
_cell_length_a     3.86379
_cell_length_b     5.42963
_cell_length_c     7.34133
_cell_angle_alpha  114.09413
_cell_angle_beta   90.00343
_cell_angle_gamma  110.84519
_cell_volume       129.47201
_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 0.18069 0.36132 0.63117 1.00000
  Nb2 Nb 0.81931 0.63867 0.36882 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  O1 O 0.70076 0.40155 0.56785 1.00000
  O2 O 0.29924 0.59845 0.43215 1.00000
  O3 O 0.33915 0.67821 0.88098 1.00000
  O4 O 0.02006 0.03995 0.69112 1.00000
  O5 O 0.66085 0.32180 0.11903 1.00000
  O6 O 0.97994 0.96004 0.30888 1.00000
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