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NaCaNb2O6

Alexandria ALEX

Alex-ID: agm017104880 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
NaCaNb2O6
Alex-ID
agm017104880
Elements
4
Sites
10
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
125.77
ų
Cell a
5.6124
Å
Cell b
5.6124
Å
Cell c
5.6124
Å
α angle
120.00
°
β angle
119.17
°
γ angle
90.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCaNb2O6
Na
1.00 · 10.0%
Ca
1.00 · 10.0%
Nb
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-3.0253
eV/atom
Corrected total energy
-83.4624
eV
Raw total energy
-79.2487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7519
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D6_596_spg1

Decomposition

NaNbO3 NaNbO2 Ca2Nb2O7

Computed at

2024-11-02 15:23:34.840049

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: agm017104880).

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 agm017104880
data_agm017104880
_cell_length_a     5.61235
_cell_length_b     5.61235
_cell_length_c     5.61235
_cell_angle_alpha  119.99555
_cell_angle_beta   119.17376
_cell_angle_gamma  90.72237
_cell_volume       125.76880
_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
  Na1 Na 0.50000 0.01254 0.51254 1.00000
  Ca1 Ca 0.00000 0.48071 0.48071 1.00000
  Nb1 Nb 0.25038 0.25103 0.00065 1.00000
  Nb2 Nb 0.74962 0.75028 0.00065 1.00000
  O1 O 0.44831 0.45646 0.50040 1.00000
  O2 O 0.55169 0.05209 0.00815 1.00000
  O3 O 0.95606 0.45646 0.00815 1.00000
  O4 O 0.04394 0.05209 0.50040 1.00000
  O5 O 0.50000 0.58342 0.08342 1.00000
  O6 O 0.00000 0.90493 0.90493 1.00000
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