Navigation

HEAS Data Platform · Materials Science Database

Na2TaCd2O6

Alexandria ALEX

Alex-ID: agm004580969 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na2TaCd2O6
Alex-ID
agm004580969
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.04
ų
Cell a
5.6317
Å
Cell b
5.6317
Å
Cell c
6.0114
Å
α angle
101.54
°
β angle
101.54
°
γ angle
116.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TaCd2O6
Na
2.00 · 18.2%
Ta
1.00 · 9.1%
Cd
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1267
eV/atom
Formation energy
-2.0590
eV/atom
Corrected total energy
-68.7357
eV
Raw total energy
-64.5220
eV

Electronic Structure

Indirect band gap
0.1616
eV
Direct band gap
0.2724
eV
DOS at Fermi level
2.6367
Total magnetisation
1.0721
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

NaO4 Na3TaO4 NaTaO3 CdO

Computed at

2022-06-24 16:30:55.657551

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: agm004580969).

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 agm004580969
data_agm004580969
_cell_length_a     5.63172
_cell_length_b     5.63172
_cell_length_c     6.01143
_cell_angle_alpha  101.53715
_cell_angle_beta   101.53715
_cell_angle_gamma  116.37765
_cell_volume       158.03707
_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 0.82461 0.17539 0.00000 1.00000
  Na2 Na 0.17539 0.82461 0.00000 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.33775 0.66225 0.50000 1.00000
  Cd2 Cd 0.66225 0.33775 0.50000 1.00000
  O1 O 0.78347 0.78347 0.69360 1.00000
  O2 O 0.05546 0.35876 0.71401 1.00000
  O3 O 0.21653 0.21653 0.30640 1.00000
  O4 O 0.35876 0.05546 0.71401 1.00000
  O5 O 0.94454 0.64124 0.28598 1.00000
  O6 O 0.64124 0.94454 0.28598 1.00000
Get direct link