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Na2CdO3

Alexandria ALEX

Alex-ID: agm005277266 · Space group: C2/m (#12)

Basic Information

Formula
Na2CdO3
Alex-ID
agm005277266
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.26
ų
Cell a
5.8142
Å
Cell b
5.8142
Å
Cell c
5.8076
Å
α angle
80.25
°
β angle
80.25
°
γ angle
119.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CdO3
Na
4.00 · 33.3%
Cd
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1333
eV/atom
Formation energy
-1.2646
eV/atom
Corrected total energy
-52.0479
eV
Raw total energy
-47.8341
eV

Electronic Structure

Indirect band gap
0.0161
eV
Direct band gap
0.2445
eV
DOS at Fermi level
2.7658
Total magnetisation
4.0097
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Na3O4 Na2Cd2O3 CdO

Computed at

2023-05-05 07:26:06.665986

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: agm005277266).

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 agm005277266
data_agm005277266
_cell_length_a     5.81418
_cell_length_b     5.81418
_cell_length_c     5.80761
_cell_angle_alpha  80.25370
_cell_angle_beta   80.25370
_cell_angle_gamma  119.85476
_cell_volume       160.25944
_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 0.50000 0.00000 1.00000
  Na2 Na 0.16189 0.83811 0.00000 1.00000
  Na3 Na 0.83811 0.16189 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.33396 0.66604 0.50000 1.00000
  Cd2 Cd 0.66604 0.33396 0.50000 1.00000
  O1 O 0.43377 0.07589 0.27379 1.00000
  O2 O 0.56623 0.92411 0.72621 1.00000
  O3 O 0.27857 0.27857 0.73074 1.00000
  O4 O 0.07589 0.43377 0.27379 1.00000
  O5 O 0.92411 0.56623 0.72621 1.00000
  O6 O 0.72143 0.72143 0.26926 1.00000
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