Na2Si4O9
Alexandria ALEXAlex-ID: agm005225039 · Space group: P2_1/c (#14)
Basic Information
Formula
Na2Si4O9
Alex-ID
agm005225039
Elements
3
Sites
180
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,021.47
ų
Cell a
9.4401
Å
Cell b
11.0125
Å
Cell c
19.4451
Å
α angle
89.65
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na2Si4O9
Na
24.00 · 13.3%
Si
48.00 · 26.7%
O
108.00 · 60.0%
Energy & Stability
Energy above hull
0.0580
eV/atom
Formation energy
-2.9938
eV/atom
Corrected total energy
-1,366.3354
eV
Raw total energy
-1,290.4881
eV
Electronic Structure
Indirect band gap
4.4639
eV
Direct band gap
4.4639
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0002
μB
Additional Information
Prototype ID
A2B4C9_234_spg14
Decomposition
Na2Si2O5 SiO2
Computed at
2024-10-09 14:50:05
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: agm005225039).
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 agm005225039
data_agm005225039
_cell_length_a 9.44008
_cell_length_b 11.01254
_cell_length_c 19.44515
_cell_angle_alpha 89.65256
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2021.46529
_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 0.53828 0.48840 0.61794 1.00000
Na2 Na 0.55175 0.43732 0.20260 1.00000
Na3 Na 0.45642 0.67233 0.07128 1.00000
Na4 Na 0.46172 0.51160 0.38206 1.00000
Na5 Na 0.04358 0.17233 0.57128 1.00000
Na6 Na 0.04750 0.56141 0.38259 1.00000
Na7 Na 0.97433 0.42988 0.22577 1.00000
Na8 Na 0.54358 0.32767 0.92872 1.00000
Na9 Na 0.47497 0.10406 0.57697 1.00000
Na10 Na 0.94825 0.93732 0.70260 1.00000
Na11 Na 0.96172 0.98840 0.11794 1.00000
Na12 Na 0.02503 0.60406 0.07697 1.00000
Na13 Na 0.95250 0.43859 0.61741 1.00000
Na14 Na 0.02567 0.57012 0.77423 1.00000
Na15 Na 0.03828 0.01160 0.88206 1.00000
Na16 Na 0.44825 0.56268 0.79740 1.00000
Na17 Na 0.45250 0.06141 0.88259 1.00000
Na18 Na 0.52503 0.89594 0.42303 1.00000
Na19 Na 0.54750 0.93859 0.11741 1.00000
Na20 Na 0.52567 0.92988 0.72577 1.00000
Na21 Na 0.05175 0.06268 0.29740 1.00000
Na22 Na 0.97497 0.39594 0.92303 1.00000
Na23 Na 0.95642 0.82767 0.42872 1.00000
Na24 Na 0.47433 0.07012 0.27423 1.00000
Si1 Si 0.99764 0.27189 0.75860 1.00000
Si2 Si 0.23568 0.78031 0.80302 1.00000
Si3 Si 0.75685 0.87618 0.83950 1.00000
Si4 Si 0.99912 0.28196 0.07885 1.00000
Si5 Si 0.49543 0.78054 0.91265 1.00000
Si6 Si 0.74004 0.66344 0.15301 1.00000
Si7 Si 0.72756 0.44029 0.04359 1.00000
Si8 Si 0.77244 0.94029 0.54359 1.00000
Si9 Si 0.26112 0.69277 0.48265 1.00000
Si10 Si 0.72482 0.44179 0.75477 1.00000
Si11 Si 0.26432 0.28031 0.30302 1.00000
Si12 Si 0.74000 0.59695 0.50978 1.00000
Si13 Si 0.74315 0.37618 0.33950 1.00000
Si14 Si 0.22482 0.05821 0.74523 1.00000
Si15 Si 0.49912 0.21804 0.42115 1.00000
Si16 Si 0.75996 0.16344 0.65301 1.00000
Si17 Si 0.26000 0.40305 0.49022 1.00000
Si18 Si 0.24179 0.84897 0.15496 1.00000
Si19 Si 0.24000 0.90305 0.99022 1.00000
Si20 Si 0.77451 0.06736 0.39359 1.00000
Si21 Si 0.76432 0.21969 0.19698 1.00000
Si22 Si 0.49764 0.22811 0.74140 1.00000
Si23 Si 0.24004 0.83656 0.34699 1.00000
Si24 Si 0.75821 0.15103 0.84504 1.00000
Si25 Si 0.72549 0.56736 0.89359 1.00000
Si26 Si 0.73568 0.71969 0.69698 1.00000
Si27 Si 0.74179 0.65103 0.34504 1.00000
Si28 Si 0.73888 0.30723 0.51735 1.00000
Si29 Si 0.25685 0.62382 0.66050 1.00000
Si30 Si 0.27451 0.43264 0.10641 1.00000
Si31 Si 0.23888 0.19277 0.98265 1.00000
Si32 Si 0.25821 0.34897 0.65496 1.00000
Si33 Si 0.00457 0.28054 0.41265 1.00000
Si34 Si 0.24315 0.12382 0.16050 1.00000
Si35 Si 0.22756 0.05971 0.45641 1.00000
Si36 Si 0.76000 0.09695 0.00978 1.00000
Si37 Si 0.27244 0.55971 0.95641 1.00000
Si38 Si 0.25996 0.33656 0.84699 1.00000
Si39 Si 0.99543 0.71946 0.58735 1.00000
Si40 Si 0.50236 0.77189 0.25860 1.00000
Si41 Si 0.00236 0.72811 0.24140 1.00000
Si42 Si 0.00088 0.71804 0.92115 1.00000
Si43 Si 0.50088 0.78196 0.57885 1.00000
Si44 Si 0.76112 0.80723 0.01735 1.00000
Si45 Si 0.27518 0.55821 0.24523 1.00000
Si46 Si 0.50457 0.21946 0.08735 1.00000
Si47 Si 0.22549 0.93264 0.60641 1.00000
Si48 Si 0.77518 0.94179 0.25477 1.00000
O1 O 0.88983 0.16985 0.37543 1.00000
O2 O 0.60680 0.35520 0.72071 1.00000
O3 O 0.38982 0.25685 0.66717 1.00000
O4 O 0.80907 0.00082 0.46749 1.00000
O5 O 0.10961 0.82349 0.29425 1.00000
O6 O 0.60639 0.22446 0.16605 1.00000
O7 O 0.10623 0.83560 0.95681 1.00000
O8 O 0.89222 0.59798 0.88225 1.00000
O9 O 0.89698 0.68996 0.31644 1.00000
O10 O 0.39747 0.10339 0.12629 1.00000
O11 O 0.68881 0.45668 0.83759 1.00000
O12 O 0.10253 0.60339 0.62629 1.00000
O13 O 0.19149 0.92195 0.78103 1.00000
O14 O 0.80939 0.01629 0.81748 1.00000
O15 O 0.11018 0.75685 0.16717 1.00000
O16 O 0.89747 0.39661 0.37371 1.00000
O17 O 0.39323 0.09867 0.45899 1.00000
O18 O 0.39222 0.90202 0.61775 1.00000
O19 O 0.18881 0.04332 0.66241 1.00000
O20 O 0.10660 0.36913 0.81329 1.00000
O21 O 0.69093 0.50082 0.96749 1.00000
O22 O 0.10776 0.71856 0.84561 1.00000
O23 O 0.60677 0.90133 0.54101 1.00000
O24 O 0.19452 0.95683 0.39544 1.00000
O25 O 0.69174 0.45157 0.51254 1.00000
O26 O 0.61327 0.33283 0.04887 1.00000
O27 O 0.39320 0.64480 0.27929 1.00000
O28 O 0.60302 0.18996 0.81644 1.00000
O29 O 0.61257 0.33005 0.38502 1.00000
O30 O 0.10302 0.31004 0.68356 1.00000
O31 O 0.60660 0.13087 0.68671 1.00000
O32 O 0.80548 0.04317 0.60456 1.00000
O33 O 0.89786 0.28213 0.48960 1.00000
O34 O 0.89039 0.17651 0.70575 1.00000
O35 O 0.76862 0.64334 0.42971 1.00000
O36 O 0.80826 0.95157 0.01254 1.00000
O37 O 0.10680 0.14480 0.77929 1.00000
O38 O 0.39039 0.32349 0.79425 1.00000
O39 O 0.23138 0.35666 0.57029 1.00000
O40 O 0.26862 0.85666 0.07029 1.00000
O41 O 0.11121 0.59287 0.26178 1.00000
O42 O 0.74654 0.80938 0.76453 1.00000
O43 O 0.60961 0.67651 0.20575 1.00000
O44 O 0.11051 0.28396 0.00367 1.00000
O45 O 0.38588 0.89720 0.94653 1.00000
O46 O 0.11017 0.83015 0.62457 1.00000
O47 O 0.39224 0.21856 0.34561 1.00000
O48 O 0.61018 0.74315 0.33283 1.00000
O49 O 0.19093 0.99918 0.53251 1.00000
O50 O 0.69149 0.57805 0.71897 1.00000
O51 O 0.60778 0.09798 0.38225 1.00000
O52 O 0.39377 0.33560 0.45681 1.00000
O53 O 0.38879 0.09287 0.76178 1.00000
O54 O 0.25950 0.21588 0.89804 1.00000
O55 O 0.89320 0.85520 0.22071 1.00000
O56 O 0.31119 0.54332 0.16241 1.00000
O57 O 0.89323 0.40133 0.04101 1.00000
O58 O 0.11412 0.39720 0.44653 1.00000
O59 O 0.38983 0.33015 0.12457 1.00000
O60 O 0.88879 0.40713 0.73822 1.00000
O61 O 0.38743 0.66995 0.61498 1.00000
O62 O 0.81119 0.95668 0.33759 1.00000
O63 O 0.75950 0.28412 0.60196 1.00000
O64 O 0.39786 0.21787 0.01040 1.00000
O65 O 0.69061 0.51629 0.31748 1.00000
O66 O 0.88588 0.60280 0.55347 1.00000
O67 O 0.61051 0.21604 0.49633 1.00000
O68 O 0.30826 0.54843 0.48746 1.00000
O69 O 0.88743 0.83005 0.88502 1.00000
O70 O 0.60623 0.66440 0.54319 1.00000
O71 O 0.60214 0.78213 0.98960 1.00000
O72 O 0.60776 0.78144 0.65439 1.00000
O73 O 0.89361 0.72446 0.66605 1.00000
O74 O 0.61412 0.10280 0.05347 1.00000
O75 O 0.75346 0.30938 0.26453 1.00000
O76 O 0.30851 0.42195 0.28103 1.00000
O77 O 0.88982 0.24315 0.83283 1.00000
O78 O 0.69452 0.54317 0.10456 1.00000
O79 O 0.39361 0.77554 0.83395 1.00000
O80 O 0.11257 0.16995 0.11498 1.00000
O81 O 0.30548 0.45683 0.89544 1.00000
O82 O 0.10778 0.40202 0.11775 1.00000
O83 O 0.39340 0.86913 0.31329 1.00000
O84 O 0.19061 0.98371 0.18252 1.00000
O85 O 0.73138 0.14334 0.92971 1.00000
O86 O 0.39698 0.81004 0.18356 1.00000
O87 O 0.25346 0.19062 0.23547 1.00000
O88 O 0.10639 0.27554 0.33395 1.00000
O89 O 0.38949 0.78396 0.50367 1.00000
O90 O 0.38673 0.66717 0.95113 1.00000
O91 O 0.88949 0.71604 0.99633 1.00000
O92 O 0.60253 0.89661 0.87371 1.00000
O93 O 0.10677 0.59867 0.95899 1.00000
O94 O 0.61017 0.66985 0.87543 1.00000
O95 O 0.88673 0.83283 0.54887 1.00000
O96 O 0.89377 0.16440 0.04319 1.00000
O97 O 0.80851 0.07805 0.21897 1.00000
O98 O 0.30939 0.48371 0.68252 1.00000
O99 O 0.11327 0.16717 0.45113 1.00000
O100 O 0.61121 0.90713 0.23822 1.00000
O101 O 0.19174 0.04843 0.98746 1.00000
O102 O 0.30907 0.49918 0.03251 1.00000
O103 O 0.10214 0.71787 0.51040 1.00000
O104 O 0.89224 0.28144 0.15439 1.00000
O105 O 0.74050 0.78412 0.10196 1.00000
O106 O 0.24654 0.69062 0.73547 1.00000
O107 O 0.24050 0.71588 0.39804 1.00000
O108 O 0.89340 0.63087 0.18671 1.00000
