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CaNb2O4

Alexandria ALEX

Alex-ID: agm003237397 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
CaNb2O4
Alex-ID
agm003237397
Elements
3
Sites
28
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
362.95
ų
Cell a
5.1159
Å
Cell b
5.9111
Å
Cell c
12.0024
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNb2O4
Ca
4.00 · 14.3%
Nb
8.00 · 28.6%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.0354
eV/atom
Corrected total energy
-252.8894
eV
Raw total energy
-241.6528
eV

Electronic Structure

Indirect band gap
1.2936
eV
Direct band gap
1.5017
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_314_spg57

Decomposition

CaNb2O4

Computed at

2021-12-14 15:37:14.916963

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: agm003237397).

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 agm003237397
data_agm003237397
_cell_length_a     5.11586
_cell_length_b     5.91107
_cell_length_c     12.00236
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       362.95341
_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 0.69177 0.25000 0.49588 1.00000
  Ca2 Ca 0.69177 0.75000 0.00412 1.00000
  Ca3 Ca 0.30823 0.75000 0.50412 1.00000
  Ca4 Ca 0.30823 0.25000 0.99588 1.00000
  Nb1 Nb 0.84428 0.00000 0.25000 1.00000
  Nb2 Nb 0.15572 0.50000 0.75000 1.00000
  Nb3 Nb 0.15572 0.00000 0.75000 1.00000
  Nb4 Nb 0.84428 0.50000 0.25000 1.00000
  Nb5 Nb 0.65924 0.75000 0.74637 1.00000
  Nb6 Nb 0.65924 0.25000 0.75363 1.00000
  Nb7 Nb 0.34076 0.25000 0.25363 1.00000
  Nb8 Nb 0.34076 0.75000 0.24637 1.00000
  O1 O 0.98544 0.75000 0.85714 1.00000
  O2 O 0.98544 0.25000 0.64286 1.00000
  O3 O 0.01456 0.25000 0.14286 1.00000
  O4 O 0.01456 0.75000 0.35714 1.00000
  O5 O 0.99387 0.75000 0.63952 1.00000
  O6 O 0.99387 0.25000 0.86048 1.00000
  O7 O 0.00613 0.25000 0.36048 1.00000
  O8 O 0.00613 0.75000 0.13952 1.00000
  O9 O 0.50776 0.99569 0.36272 1.00000
  O10 O 0.50776 0.00431 0.13728 1.00000
  O11 O 0.49224 0.49569 0.63728 1.00000
  O12 O 0.49224 0.50431 0.86272 1.00000
  O13 O 0.50776 0.49569 0.13728 1.00000
  O14 O 0.50776 0.50431 0.36272 1.00000
  O15 O 0.49224 0.99569 0.86272 1.00000
  O16 O 0.49224 0.00431 0.63728 1.00000
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