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NaCd2O3

Alexandria ALEX

Alex-ID: agm005802207 · Space group: Cmcm (#63)

Basic Information

Formula
NaCd2O3
Alex-ID
agm005802207
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
239.49
ų
Cell a
3.2151
Å
Cell b
6.4435
Å
Cell c
11.9351
Å
α angle
90.01
°
β angle
90.00
°
γ angle
104.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCd2O3
Na
2.00 · 16.7%
Cd
4.00 · 33.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1965
eV/atom
Formation energy
-1.1857
eV/atom
Corrected total energy
-50.3094
eV
Raw total energy
-46.0956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
10.5856
Total magnetisation
0.9145
μB

Additional Information

Prototype ID

AB2C3_1458_spg63

Decomposition

Na3O4 Na2Cd2O3 CdO

Computed at

2023-08-29 19:49:02.389320

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: agm005802207).

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 agm005802207
data_agm005802207
_cell_length_a     3.21512
_cell_length_b     6.44350
_cell_length_c     11.93507
_cell_angle_alpha  90.01470
_cell_angle_beta   89.99953
_cell_angle_gamma  104.39745
_cell_volume       239.48955
_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 0.12352 0.24373 0.25003 1.00000
  Na2 Na 0.87652 0.75633 0.74996 1.00000
  Cd1 Cd 0.99996 0.99997 0.00001 1.00000
  Cd2 Cd 0.00004 0.00001 0.49998 1.00000
  Cd3 Cd 0.37939 0.75660 0.24998 1.00000
  Cd4 Cd 0.62059 0.24337 0.75003 1.00000
  O1 O 0.51047 0.02101 0.12327 1.00000
  O2 O 0.23512 0.47304 0.74999 1.00000
  O3 O 0.51059 0.02111 0.37673 1.00000
  O4 O 0.76488 0.52696 0.25001 1.00000
  O5 O 0.48945 0.97896 0.87675 1.00000
  O6 O 0.48947 0.97890 0.62325 1.00000
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