Navigation

HEAS Data Platform · Materials Science Database

Na2Cd(SiO3)2

Alexandria ALEX

Alex-ID: agm010701263 · Space group: Fdd2 (#43)

Alexandria Database API

Basic Information

Formula
Na2Cd(SiO3)2
Alex-ID
agm010701263
Elements
4
Sites
22
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
313.16
ų
Cell a
11.8568
Å
Cell b
11.7578
Å
Cell c
5.2977
Å
α angle
78.08
°
β angle
75.99
°
γ angle
25.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Cd(SiO3)2
Na
4.00 · 18.2%
Cd
2.00 · 9.1%
Si
4.00 · 18.2%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-2.6238
eV/atom
Corrected total energy
-146.0385
eV
Raw total energy
-137.6110
eV

Electronic Structure

Indirect band gap
3.1561
eV
Direct band gap
3.1875
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D6_65_spg43

Decomposition

Na4Cd2Si3O10 Na2Cd3Si3O10 Na2Si2O5

Computed at

2025-01-21 16:02:44

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: agm010701263).

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 agm010701263
data_agm010701263
_cell_length_a     11.85680
_cell_length_b     11.75777
_cell_length_c     5.29765
_cell_angle_alpha  78.08208
_cell_angle_beta   75.99436
_cell_angle_gamma  25.92356
_cell_volume       313.16355
_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 0.34593 0.30952 0.63465 1.00000
  Na2 Na 0.63465 0.70990 0.34593 1.00000
  Na3 Na 0.94048 0.90407 0.54010 1.00000
  Na4 Na 0.54010 0.61535 0.94048 1.00000
  Cd1 Cd 0.76847 0.73153 0.76847 1.00000
  Cd2 Cd 0.51847 0.48153 0.51847 1.00000
  Si1 Si 0.91765 0.75492 0.15311 1.00000
  Si2 Si 0.15311 0.17431 0.91765 1.00000
  Si3 Si 0.49508 0.33235 0.07569 1.00000
  Si4 Si 0.07569 0.09689 0.49508 1.00000
  O1 O 0.83315 0.70691 0.34006 1.00000
  O2 O 0.34006 0.11989 0.83315 1.00000
  O3 O 0.54309 0.41685 0.13011 1.00000
  O4 O 0.13011 0.90994 0.54309 1.00000
  O5 O 0.70024 0.05173 0.22615 1.00000
  O6 O 0.22615 0.02188 0.70024 1.00000
  O7 O 0.19827 0.54976 0.22812 1.00000
  O8 O 0.22812 0.02385 0.19827 1.00000
  O9 O 0.94726 0.72532 0.84570 1.00000
  O10 O 0.84570 0.48172 0.94726 1.00000
  O11 O 0.52468 0.30274 0.76828 1.00000
  O12 O 0.76828 0.40430 0.52468 1.00000
Get direct link