Na5SiO7
Alexandria ALEXAlex-ID: agm077744232 · Space group: P2_1 (#4)
Basic Information
Formula
Na5SiO7
Alex-ID
agm077744232
Elements
3
Sites
52
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
703.80
ų
Cell a
4.8614
Å
Cell b
22.7090
Å
Cell c
6.3751
Å
α angle
90.00
°
β angle
90.02
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na5SiO7
Na
20.00 · 38.5%
Si
4.00 · 7.7%
O
28.00 · 53.8%
Energy & Stability
Energy above hull
0.0486
eV/atom
Formation energy
-1.9502
eV/atom
Corrected total energy
-288.3137
eV
Raw total energy
-268.6495
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
18.9736
Total magnetisation
4.1178
μB
Additional Information
Prototype ID
AB5C7_393_spg4
Decomposition
Na4SiO4 Na3O4 NaO4
Computed at
2025-01-13 00:01:59
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: agm077744232).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm077744232
data_agm077744232
_cell_length_a 4.86141
_cell_length_b 22.70897
_cell_length_c 6.37515
_cell_angle_alpha 90.00000
_cell_angle_beta 90.01731
_cell_angle_gamma 90.00000
_cell_volume 703.80094
_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 0.25934 0.67345 0.00004 1.00000
Na2 Na 0.24076 0.32602 0.69353 1.00000
Na3 Na 0.24287 0.17418 0.69364 1.00000
Na4 Na 0.25577 0.82655 0.00031 1.00000
Na5 Na 0.75713 0.67418 0.30636 1.00000
Na6 Na 0.74423 0.32655 0.99969 1.00000
Na7 Na 0.74066 0.17345 0.99996 1.00000
Na8 Na 0.75924 0.82602 0.30647 1.00000
Na9 Na 0.24416 0.09793 0.18435 1.00000
Na10 Na 0.24342 0.91820 0.38409 1.00000
Na11 Na 0.25834 0.58214 0.38444 1.00000
Na12 Na 0.25553 0.40195 0.18488 1.00000
Na13 Na 0.74166 0.08214 0.61556 1.00000
Na14 Na 0.74447 0.90195 0.81512 1.00000
Na15 Na 0.75584 0.59793 0.81565 1.00000
Na16 Na 0.75658 0.41820 0.61591 1.00000
Na17 Na 0.71885 0.99231 0.19874 1.00000
Na18 Na 0.78260 0.50775 0.19912 1.00000
Na19 Na 0.21740 0.00775 0.80088 1.00000
Na20 Na 0.28115 0.49231 0.80126 1.00000
Si1 Si 0.79387 0.74999 0.80558 1.00000
Si2 Si 0.70619 0.25011 0.50300 1.00000
Si3 Si 0.29381 0.75011 0.49700 1.00000
Si4 Si 0.20613 0.24999 0.19442 1.00000
O1 O 0.41632 0.56784 0.04241 1.00000
O2 O 0.12776 0.46834 0.45973 1.00000
O3 O 0.37125 0.03178 0.45927 1.00000
O4 O 0.38104 0.93046 0.01827 1.00000
O5 O 0.62875 0.53178 0.54073 1.00000
O6 O 0.61896 0.43046 0.98173 1.00000
O7 O 0.58368 0.06784 0.95759 1.00000
O8 O 0.87224 0.96834 0.54027 1.00000
O9 O 0.11988 0.57026 0.01829 1.00000
O10 O 0.28326 0.41893 0.53176 1.00000
O11 O 0.21581 0.08115 0.53151 1.00000
O12 O 0.08434 0.93141 0.04152 1.00000
O13 O 0.78419 0.58115 0.46849 1.00000
O14 O 0.91566 0.43141 0.95848 1.00000
O15 O 0.88012 0.07026 0.98171 1.00000
O16 O 0.71674 0.91893 0.46824 1.00000
O17 O 0.86995 0.25007 0.26843 1.00000
O18 O 0.24138 0.81073 0.36776 1.00000
O19 O 0.24113 0.68957 0.36734 1.00000
O20 O 0.26065 0.30944 0.06137 1.00000
O21 O 0.75887 0.18957 0.63266 1.00000
O22 O 0.13005 0.75007 0.73157 1.00000
O23 O 0.73932 0.69045 0.93812 1.00000
O24 O 0.75862 0.31073 0.63224 1.00000
O25 O 0.36974 0.25004 0.42859 1.00000
O26 O 0.73935 0.80944 0.93863 1.00000
O27 O 0.26068 0.19045 0.06188 1.00000
O28 O 0.63026 0.75004 0.57141 1.00000
