material

Na2Si3O7

ID:

mp-15113

DOI:

10.17188/1191028


Tags: Disodium trisilicate

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-2.922 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.091 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
3.18 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Na2Si2O5 + SiO2
Band Gap
4.683 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
C2/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 81134 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CdWO4 (mp-19387) <1 1 1> <1 0 -1> 0.024 258.4
C (mp-48) <1 0 1> <1 0 1> 0.027 79.5
LiAlO2 (mp-3427) <1 1 1> <1 0 -1> 0.032 323.0
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.039 309.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.042 176.8
YVO4 (mp-19133) <1 1 0> <1 1 1> 0.047 130.2
CdS (mp-672) <1 0 0> <1 1 1> 0.050 260.4
MgF2 (mp-1249) <1 1 0> <0 1 1> 0.056 224.3
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.069 159.1
TiO2 (mp-390) <1 1 0> <1 0 1> 0.076 159.1
TiO2 (mp-2657) <1 1 1> <1 0 -1> 0.082 258.4
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.090 287.1
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.097 235.9
AlN (mp-661) <1 0 1> <1 0 0> 0.133 287.1
Ge (mp-32) <1 1 0> <1 0 0> 0.136 287.1
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.141 159.1
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.143 287.1
ZnO (mp-2133) <1 1 1> <0 0 1> 0.144 353.6
Ni (mp-23) <1 0 0> <1 0 0> 0.164 172.3
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.166 221.0
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.176 287.1
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.181 318.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.184 221.0
C (mp-48) <0 0 1> <0 0 1> 0.186 353.6
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.186 235.9
GaAs (mp-2534) <1 1 0> <1 0 0> 0.189 287.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.193 221.0
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.196 130.2
C (mp-48) <1 1 1> <0 0 1> 0.198 309.4
GaN (mp-804) <0 0 1> <1 0 0> 0.208 287.1
ZnO (mp-2133) <1 0 0> <1 0 1> 0.218 159.1
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.227 287.1
GaN (mp-804) <1 0 0> <1 0 -1> 0.239 258.4
Mg (mp-153) <1 0 0> <0 0 1> 0.244 353.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.249 353.6
GaSe (mp-1943) <1 0 0> <0 1 0> 0.255 206.1
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.255 176.8
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.260 353.6
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.261 287.1
Mg (mp-153) <0 0 1> <1 0 -1> 0.265 323.0
Ag (mp-124) <1 0 0> <1 1 1> 0.271 260.4
Al (mp-134) <1 1 1> <1 0 -1> 0.274 258.4
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.274 206.1
MoSe2 (mp-1634) <0 0 1> <1 0 -1> 0.275 258.4
WSe2 (mp-1821) <0 0 1> <1 0 -1> 0.275 258.4
Si (mp-149) <1 1 0> <0 1 0> 0.283 206.1
LiGaO2 (mp-5854) <1 1 0> <1 0 -1> 0.284 193.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.284 309.4
KTaO3 (mp-3614) <1 1 1> <1 0 -1> 0.305 258.4
MoS2 (mp-1434) <0 0 1> <1 0 -1> 0.306 323.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
165 4 45 0 6 0
4 230 89 0 -16 0
45 89 289 0 18 0
0 0 0 70 0 -11
6 -16 18 0 43 0
0 0 0 -11 0 63
Compliance Tensor Sij (10-12Pa-1)
6.3 0.3 -1.1 0 -0.4 0
0.3 5.2 -1.8 0 2.7 0
-1.1 -1.8 4.3 0 -2.3 0
0 0 0 14.6 0 2.5
-0.4 2.7 -2.3 0 25.6 0
0 0 0 2.5 0 16.3
Shear Modulus GV
72 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
93 GPa
Shear Modulus GVRH
67 GPa
Bulk Modulus KVRH
100 GPa
Elastic Anisotropy
0.95
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CoP2O7 (mp-585206) 0.5872 0.082 3
LaMgI5 (mp-859877) 0.4616 0.075 3
LaMgI5 (mp-770494) 0.4627 0.094 3
Cr3CuO8 (mp-561826) 0.5810 0.043 3
Fe2(SeO4)3 (mp-541297) 0.5717 0.000 3
K2Ti(GeO3)3 (mp-680158) 0.3834 0.067 4
K2Sn(GeO3)3 (mp-624486) 0.4000 0.037 4
K2ZrGe2O7 (mp-16871) 0.3690 0.000 4
Rb2Sn(GeO3)3 (mp-680061) 0.3758 0.048 4
Rb2Ti(GeO3)3 (mp-680154) 0.4031 0.078 4
CrO2 (mvc-11581) 0.7403 0.163 2
As2O5 (mp-555434) 0.6717 0.000 2
VO2 (mvc-6918) 0.7325 0.099 2
MoO2 (mvc-6944) 0.7263 0.289 2
As2O5 (mp-1788) 0.6615 0.000 2
LiCo3Sb(PO4)6 (mp-764378) 0.6157 0.083 5
Li2V4CrCuO12 (mp-779968) 0.5871 0.099 5
LiCrPO4F (mp-770575) 0.6326 0.030 5
K2LiTi2(AsO5)2 (mp-772826) 0.6301 0.105 5
Mn3CoCu2(PO4)6 (mp-763154) 0.6307 0.071 5
LiMgCr3Se2(SO6)4 (mp-769552) 0.6449 0.000 6
LiTi3MnCr(PO4)6 (mp-772224) 0.6916 0.000 6
Li2Ti2MnCr2(PO4)6 (mp-777244) 0.6472 0.013 6
Na2LiTi3Al(PO4)6 (mp-769074) 0.7061 0.012 6
Na2LiTi3Al(PO4)6 (mp-769073) 0.7036 0.014 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: O Na_pv Si
Final Energy/Atom
-6.9661 eV
Corrected Energy
-177.0194 eV
-177.0194 eV = -167.1873 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 81134
Submitted by
User remarks:
  • Disodium trisilicate

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)