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Na4ZnCd(SiO3)4

Alexandria ALEX

Alex-ID: agm005273994 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Na4ZnCd(SiO3)4
Alex-ID
agm005273994
Elements
5
Sites
22
Space group
C2 (#5)
Crystal system
monoclinic
Volume
304.20
ų
Cell a
5.2628
Å
Cell b
5.2628
Å
Cell c
11.5443
Å
α angle
78.01
°
β angle
78.01
°
γ angle
93.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4ZnCd(SiO3)4
Na
4.00 · 18.2%
Zn
1.00 · 4.5%
Cd
1.00 · 4.5%
Si
4.00 · 18.2%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-2.6700
eV/atom
Corrected total energy
-147.4090
eV
Raw total energy
-138.9815
eV

Electronic Structure

Indirect band gap
3.4507
eV
Direct band gap
3.4507
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D4E12_17_spg5

Decomposition

Na4Cd2Si3O10 Na2Zn(SiO3)2 Na2Cd3Si3O10 Na2Si2O5

Computed at

2023-05-09 03:36:11.578613

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: agm005273994).

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 agm005273994
data_agm005273994
_cell_length_a     5.26280
_cell_length_b     5.26280
_cell_length_c     11.54425
_cell_angle_alpha  78.00663
_cell_angle_beta   78.00663
_cell_angle_gamma  93.36056
_cell_volume       304.19898
_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 0.32951 0.36486 0.35322 1.00000
  Na2 Na 0.63514 0.67049 0.64678 1.00000
  Na3 Na 0.92989 0.43920 0.16406 1.00000
  Na4 Na 0.56080 0.07011 0.83594 1.00000
  Zn1 Zn 0.76426 0.23574 0.50000 1.00000
  Cd1 Cd 0.51184 0.48816 0.00000 1.00000
  Si1 Si 0.91027 0.83221 0.33418 1.00000
  Si2 Si 0.16779 0.08973 0.66582 1.00000
  Si3 Si 0.48865 0.92740 0.17341 1.00000
  Si4 Si 0.07260 0.51135 0.82659 1.00000
  O1 O 0.84609 0.61697 0.46117 1.00000
  O2 O 0.38303 0.15391 0.53883 1.00000
  O3 O 0.54963 0.88078 0.03683 1.00000
  O4 O 0.11922 0.45037 0.96317 1.00000
  O5 O 0.68993 0.77177 0.25350 1.00000
  O6 O 0.22823 0.31007 0.74650 1.00000
  O7 O 0.19193 0.77315 0.24879 1.00000
  O8 O 0.22685 0.80807 0.75121 1.00000
  O9 O 0.92680 0.13289 0.34791 1.00000
  O10 O 0.86711 0.07320 0.65209 1.00000
  O11 O 0.50893 0.23449 0.17720 1.00000
  O12 O 0.76551 0.49107 0.82280 1.00000
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