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CaNbO3

Alexandria ALEX

Alex-ID: agm002170969 · Space group: P-1 (#2)

Basic Information

Formula
CaNbO3
Alex-ID
agm002170969
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
135.08
ų
Cell a
5.3503
Å
Cell b
5.4380
Å
Cell c
5.9966
Å
α angle
67.31
°
β angle
64.83
°
γ angle
61.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNbO3
Nb
2.00 · 20.0%
Ca
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0938
eV/atom
Formation energy
-3.1366
eV/atom
Corrected total energy
-85.2585
eV
Raw total energy
-81.0448
eV

Electronic Structure

Indirect band gap
0.6800
eV
Direct band gap
0.6800
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

Ca4Nb2O9 Ca2Nb2O7 CaNb2O4

Computed at

2018-06-07 23:51:55

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: agm002170969).

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 agm002170969
data_agm002170969
_cell_length_a     5.35032
_cell_length_b     5.43796
_cell_length_c     5.99656
_cell_angle_alpha  67.31130
_cell_angle_beta   64.83236
_cell_angle_gamma  61.52525
_cell_volume       135.08310
_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 0.86368 0.86278 0.46897 1.00000
  Nb2 Nb 0.13632 0.13722 0.53103 1.00000
  Ca1 Ca 0.63897 0.64865 0.07743 1.00000
  Ca2 Ca 0.36103 0.35135 0.92257 1.00000
  O1 O 0.54160 0.98384 0.27385 1.00000
  O2 O 0.19628 0.57366 0.28728 1.00000
  O3 O 0.04191 0.77708 0.75687 1.00000
  O4 O 0.95809 0.22292 0.24313 1.00000
  O5 O 0.80372 0.42634 0.71272 1.00000
  O6 O 0.45840 0.01616 0.72615 1.00000
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