material

Na2SiO3

ID:

mp-4533

DOI:

10.17188/1208235


Tags: Sodium catena-silicate Disodium catena-silicate Disodium silicate

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
Unknown
Formation Energy / Atom
-2.716 eV

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

Energy Above Hull / Atom
0.000 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
2.54 g/cm3

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

Decomposes To
Stable
Band Gap
3.866 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
Cmc21 [36]
Hall
C 2c 2
Point Group
mm2
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.011 327.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.011 65.5
Ga2O3 (mp-886) <1 0 0> <0 1 1> 0.015 72.0
C (mp-48) <0 0 1> <0 0 1> 0.017 130.9
C (mp-48) <1 1 0> <1 0 1> 0.024 167.0
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.029 250.5
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.033 266.2
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.037 259.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.039 259.2
C (mp-48) <1 1 1> <1 0 1> 0.040 167.0
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.048 250.5
SiC (mp-11714) <1 1 0> <0 1 0> 0.051 270.2
Al (mp-134) <1 0 0> <1 0 0> 0.052 259.2
Ni (mp-23) <1 0 0> <1 0 0> 0.055 259.2
C (mp-66) <1 0 0> <0 1 0> 0.055 330.3
GaSb (mp-1156) <1 1 0> <0 1 1> 0.057 216.0
BN (mp-984) <1 1 1> <0 1 0> 0.059 270.2
BN (mp-984) <0 0 1> <0 1 0> 0.063 330.3
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.066 250.5
SiC (mp-8062) <1 1 1> <0 0 1> 0.077 65.5
GaSe (mp-1943) <1 0 1> <0 1 0> 0.081 210.2
CsI (mp-614603) <1 0 0> <1 0 1> 0.093 250.5
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.093 250.5
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.094 196.4
MgAl2O4 (mp-3536) <1 1 0> <0 1 1> 0.096 288.0
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.107 196.4
Te2Mo (mp-602) <1 1 0> <0 1 1> 0.109 288.0
Mg (mp-153) <1 0 1> <0 1 1> 0.109 288.0
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.110 207.3
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.113 207.3
Ge (mp-32) <1 0 0> <1 1 1> 0.118 266.2
GdScO3 (mp-5690) <0 0 1> <0 1 1> 0.121 288.0
InAs (mp-20305) <1 0 0> <0 1 0> 0.121 150.1
LiF (mp-1138) <1 0 0> <1 1 1> 0.121 266.2
GaAs (mp-2534) <1 0 0> <1 1 1> 0.127 266.2
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.131 259.2
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.134 150.1
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.135 207.3
Al (mp-134) <1 1 0> <1 0 0> 0.135 207.3
Ni (mp-23) <1 1 1> <0 1 0> 0.136 210.2
TiO2 (mp-390) <1 0 0> <0 0 1> 0.138 327.3
ZnSe (mp-1190) <1 0 0> <1 1 1> 0.139 266.2
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.142 155.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.142 155.5
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.145 259.2
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.146 300.3
TiO2 (mp-390) <0 0 1> <0 1 0> 0.147 300.3
Al2O3 (mp-1143) <1 0 1> <0 1 0> 0.152 270.2
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.154 207.3
Ni (mp-23) <1 1 0> <1 0 0> 0.154 51.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
105 44 37 0 0 0
44 116 29 0 0 0
37 29 116 0 0 0
0 0 0 37 0 0
0 0 0 0 53 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
12.3 -4 -2.9 0 0 0
-4 10.5 -1.3 0 0 0
-2.9 -1.3 9.9 0 0 0
0 0 0 27.4 0 0
0 0 0 0 18.8 0
0 0 0 0 0 49
Shear Modulus GV
37 GPa
Bulk Modulus KV
62 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
62 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
62 GPa
Elastic Anisotropy
0.56
Poisson's Ratio
0.26

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.10272 0.00000
0.00000 0.00000 0.00000 -0.25635 0.00000 0.00000
-0.16532 -0.13341 0.54049 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.54049 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
54
U Values
--
Pseudopotentials
VASP PAW: O Na_pv Si
Final Energy/Atom
-6.1743 eV
Corrected Energy
-78.3056 eV
-78.3056 eV = -74.0918 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 74640
  • 24664
  • 15388

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)