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NaSi4O7

Alexandria ALEX

Alex-ID: agm006044862 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
NaSi4O7
Alex-ID
agm006044862
Elements
3
Sites
24
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
371.91
ų
Cell a
5.0705
Å
Cell b
5.3379
Å
Cell c
13.7410
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSi4O7
Na
2.00 · 8.3%
Si
8.00 · 33.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.2309
eV/atom
Formation energy
-2.6983
eV/atom
Corrected total energy
-180.1961
eV
Raw total energy
-170.3640
eV

Electronic Structure

Indirect band gap
0.3334
eV
Direct band gap
0.5709
eV
DOS at Fermi level
0.9740
Total magnetisation
2.0033
μB

Additional Information

Prototype ID

AB4C7_400_spg31

Decomposition

Na2Si2O5 SiO2 Si

Computed at

2023-08-14 11:53:58.385462

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: agm006044862).

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 agm006044862
data_agm006044862
_cell_length_a     5.07045
_cell_length_b     5.33785
_cell_length_c     13.74103
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       371.90561
_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 0.60184 0.01935 0.50000 1.00000
  Na2 Na 0.10184 0.98065 0.00000 1.00000
  Si1 Si 0.76056 0.45632 0.90826 1.00000
  Si2 Si 0.99883 0.82837 0.23841 1.00000
  Si3 Si 0.49883 0.17163 0.26159 1.00000
  Si4 Si 0.26056 0.54368 0.59174 1.00000
  Si5 Si 0.26056 0.54368 0.40826 1.00000
  Si6 Si 0.76056 0.45632 0.09174 1.00000
  Si7 Si 0.99883 0.82837 0.76159 1.00000
  Si8 Si 0.49884 0.17163 0.73841 1.00000
  O1 O 0.91989 0.71760 0.13118 1.00000
  O2 O 0.41989 0.28240 0.36882 1.00000
  O3 O 0.54980 0.39267 0.81748 1.00000
  O4 O 0.04980 0.60733 0.68252 1.00000
  O5 O 0.04980 0.60733 0.31748 1.00000
  O6 O 0.54980 0.39267 0.18252 1.00000
  O7 O 0.26176 0.99709 0.78215 1.00000
  O8 O 0.76176 0.00291 0.71785 1.00000
  O9 O 0.76176 0.00291 0.28215 1.00000
  O10 O 0.26176 0.99709 0.21785 1.00000
  O11 O 0.57129 0.57217 0.00000 1.00000
  O12 O 0.07129 0.42783 0.50000 1.00000
  O13 O 0.91989 0.71760 0.86882 1.00000
  O14 O 0.41989 0.28240 0.63118 1.00000
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