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CaNbO2

Alexandria ALEX

Alex-ID: agm005253272 · Space group: I4_1/amd (#141)

Basic Information

Formula
CaNbO2
Alex-ID
agm005253272
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
222.34
ų
Cell a
7.2639
Å
Cell b
7.2639
Å
Cell c
7.2639
Å
α angle
129.52
°
β angle
129.52
°
γ angle
74.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNbO2
Ca
4.00 · 25.0%
Nb
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4990
eV/atom
Formation energy
-2.3750
eV/atom
Corrected total energy
-125.9536
eV
Raw total energy
-120.3353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6249
Total magnetisation
1.7130
μB

Additional Information

Prototype ID

ABC2_6870_spg141

Decomposition

CaNb2O4 Nb CaO

Computed at

2023-05-07 08:16:37.033236

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: agm005253272).

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 agm005253272
data_agm005253272
_cell_length_a     7.26388
_cell_length_b     7.26388
_cell_length_c     7.26388
_cell_angle_alpha  129.52472
_cell_angle_beta   129.52472
_cell_angle_gamma  74.16773
_cell_volume       222.33887
_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 0.37500 0.12500 0.75000 1.00000
  Ca2 Ca 0.37500 0.62500 0.25000 1.00000
  Ca3 Ca 0.87500 0.62500 0.25000 1.00000
  Ca4 Ca 0.37500 0.62500 0.75000 1.00000
  Nb1 Nb 0.87500 0.62500 0.75000 1.00000
  Nb2 Nb 0.87500 0.12500 0.25000 1.00000
  Nb3 Nb 0.37500 0.12500 0.25000 1.00000
  Nb4 Nb 0.87500 0.12500 0.75000 1.00000
  O1 O 0.69825 0.42178 0.27647 1.00000
  O2 O 0.14531 0.42178 0.72353 1.00000
  O3 O 0.17178 0.39531 0.22353 1.00000
  O4 O 0.05175 0.82822 0.22353 1.00000
  O5 O 0.17178 0.94825 0.77647 1.00000
  O6 O 0.60469 0.82822 0.77647 1.00000
  O7 O 0.57822 0.85469 0.27647 1.00000
  O8 O 0.57822 0.30175 0.72353 1.00000
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