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Na2ZrSi6O19

Alexandria ALEX

Alex-ID: agm005286325 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Na2ZrSi6O19
Alex-ID
agm005286325
Elements
4
Sites
28
Space group
C2 (#5)
Crystal system
monoclinic
Volume
374.39
ų
Cell a
7.4244
Å
Cell b
7.4244
Å
Cell c
6.9028
Å
α angle
97.27
°
β angle
97.27
°
γ angle
88.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2ZrSi6O19
Na
2.00 · 7.1%
Zr
1.00 · 3.6%
Si
6.00 · 21.4%
O
19.00 · 67.9%

Energy & Stability

Energy above hull
0.2918
eV/atom
Formation energy
-2.5400
eV/atom
Corrected total energy
-209.0503
eV
Raw total energy
-195.7068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
4.1487
Total magnetisation
4.0340
μB

Additional Information

Prototype ID

AB2C6D19_2_spg5

Decomposition

Na2ZrSi4O11 ZrSiO4 NaO4 SiO2

Computed at

2023-05-11 22:52:45.587403

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: agm005286325).

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 agm005286325
data_agm005286325
_cell_length_a     7.42440
_cell_length_b     7.42440
_cell_length_c     6.90278
_cell_angle_alpha  97.26785
_cell_angle_beta   97.26785
_cell_angle_gamma  88.69516
_cell_volume       374.39469
_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 0.50940 0.99408 0.98677 1.00000
  Na2 Na 0.00592 0.49060 0.01323 1.00000
  Zr1 Zr 0.99422 0.00578 0.00000 1.00000
  Si1 Si 0.65758 0.25217 0.71605 1.00000
  Si2 Si 0.74783 0.34242 0.28395 1.00000
  Si3 Si 0.23230 0.24306 0.71229 1.00000
  Si4 Si 0.75694 0.76770 0.28771 1.00000
  Si5 Si 0.23750 0.66158 0.71060 1.00000
  Si6 Si 0.33842 0.76250 0.28940 1.00000
  O1 O 0.16224 0.19187 0.90695 1.00000
  O2 O 0.80813 0.83776 0.09305 1.00000
  O3 O 0.95464 0.04536 0.50000 1.00000
  O4 O 0.07896 0.78481 0.80478 1.00000
  O5 O 0.21519 0.92104 0.19522 1.00000
  O6 O 0.77408 0.08363 0.79820 1.00000
  O7 O 0.91637 0.22592 0.20180 1.00000
  O8 O 0.28966 0.71034 0.50000 1.00000
  O9 O 0.41991 0.69325 0.87406 1.00000
  O10 O 0.30675 0.58009 0.12594 1.00000
  O11 O 0.70123 0.29877 0.50000 1.00000
  O12 O 0.16982 0.44631 0.66981 1.00000
  O13 O 0.55369 0.83018 0.33019 1.00000
  O14 O 0.56777 0.30147 0.12020 1.00000
  O15 O 0.69853 0.43223 0.87980 1.00000
  O16 O 0.44121 0.19206 0.68786 1.00000
  O17 O 0.80794 0.55879 0.31214 1.00000
  O18 O 0.14219 0.07342 0.52676 1.00000
  O19 O 0.92658 0.85781 0.47324 1.00000
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