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NaSiWO5

Alexandria ALEX

Alex-ID: agm005064014 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
NaSiWO5
Alex-ID
agm005064014
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
202.47
ų
Cell a
5.5733
Å
Cell b
5.5733
Å
Cell c
7.4305
Å
α angle
105.19
°
β angle
105.19
°
γ angle
104.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSiWO5
Na
2.00 · 12.5%
Si
2.00 · 12.5%
W
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.6101
eV/atom
Corrected total energy
-130.7342
eV
Raw total energy
-115.0093
eV

Electronic Structure

Indirect band gap
2.0442
eV
Direct band gap
2.2887
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

NaSiWO5

Computed at

2022-07-13 02:47:21.636684

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: agm005064014).

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 agm005064014
data_agm005064014
_cell_length_a     5.57330
_cell_length_b     5.57330
_cell_length_c     7.43049
_cell_angle_alpha  105.19274
_cell_angle_beta   105.19274
_cell_angle_gamma  104.12831
_cell_volume       202.46775
_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 0.33087 0.66913 0.25000 1.00000
  Na2 Na 0.66913 0.33087 0.75000 1.00000
  Si1 Si 0.68173 0.31827 0.25000 1.00000
  Si2 Si 0.31827 0.68173 0.75000 1.00000
  W1 W 0.00000 0.00000 0.50000 1.00000
  W2 W 0.00000 0.00000 0.00000 1.00000
  O1 O 0.06799 0.93201 0.25000 1.00000
  O2 O 0.93201 0.06799 0.75000 1.00000
  O3 O 0.87919 0.30256 0.11909 1.00000
  O4 O 0.12081 0.69744 0.88091 1.00000
  O5 O 0.69744 0.12081 0.38091 1.00000
  O6 O 0.30256 0.87919 0.61909 1.00000
  O7 O 0.75593 0.62445 0.39452 1.00000
  O8 O 0.24407 0.37555 0.60548 1.00000
  O9 O 0.37555 0.24407 0.10548 1.00000
  O10 O 0.62445 0.75593 0.89452 1.00000
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