material

Na4Al3(SiO4)3

ID:

mp-542090

DOI:

10.17188/1266387


Tags: High pressure experimental phase Sodalite (Cl-free) Octasodium tecto-hexaalumohexasilicate

Material Details

Final Magnetic Moment
1.806 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-3.016 eV

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

Energy Above Hull / Atom
0.024 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
2.07 g/cm3

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

Decomposes To
NaAlSiO4 + NaAlO2 + Na2SiO3 + Si
Band Gap
0.262 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
P43n [218]
Hall
P 4n 2 3
Point Group
43m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material

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]
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.001 80.3
Ni (mp-23) <1 0 0> <1 0 0> 0.002 160.5
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.009 139.0
CdS (mp-672) <0 0 1> <1 1 1> 0.012 139.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.015 160.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.027 80.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.045 160.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.047 80.3
Al (mp-134) <1 0 0> <1 0 0> 0.048 80.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.049 227.0
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.051 113.5
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.053 160.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.066 80.3
LaF3 (mp-905) <0 0 1> <1 1 1> 0.068 139.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.072 113.5
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.075 240.8
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.085 240.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.132 160.5
GaTe (mp-542812) <0 0 1> <1 1 0> 0.155 227.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.161 160.5
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.178 227.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.179 113.5
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.187 240.8
PbSe (mp-2201) <1 0 0> <1 0 0> 0.205 80.3
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.212 160.5
Ge (mp-32) <1 0 0> <1 0 0> 0.214 160.5
PbSe (mp-2201) <1 1 0> <1 1 0> 0.221 113.5
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.226 240.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.235 80.3
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.243 227.0
GaSb (mp-1156) <1 1 0> <1 1 0> 0.253 113.5
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 0.259 240.8
CdSe (mp-2691) <1 0 0> <1 0 0> 0.261 80.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.281 113.5
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.345 240.8
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.348 240.8
BN (mp-984) <0 0 1> <1 0 0> 0.380 240.8
SiC (mp-11714) <1 0 1> <1 1 0> 0.418 227.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
59 12 12 0 0 0
12 59 12 0 0 0
12 12 59 0 0 0
0 0 0 33 0 0
0 0 0 0 33 0
0 0 0 0 0 33
Compliance Tensor Sij (10-12Pa-1)
18.4 -3.2 -3.2 0 0 0
-3.2 18.4 -3.2 0 0 0
-3.2 -3.2 18.4 0 0 0
0 0 0 30.3 0 0
0 0 0 0 30.3 0
0 0 0 0 0 30.3
Shear Modulus GV
29 GPa
Bulk Modulus KV
28 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
28 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
28 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.12

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Al2CdS4 (mp-5928) 0.5967 0.000 3
Al2HgS4 (mp-7906) 0.5933 0.000 3
Cd(GaS2)2 (mp-4452) 0.6236 0.000 3
Ga2HgS4 (mp-4809) 0.6216 0.000 3
Al2HgSe4 (mp-3038) 0.6330 0.000 3
LiAlSiO4 (mp-6326) 0.5988 0.006 4
LiVBO4 (mp-770986) 0.5757 0.088 4
NaAlSiO4 (mp-560334) 0.5967 0.000 4
LiSiBO4 (mp-8874) 0.5455 0.000 4
LiAlSiO4 (mp-14399) 0.5987 0.006 4
Mn4Be3Si3TeO12 (mp-25022) 0.6020 0.000 5
Na4Ga3Si3ClO12 (mp-23656) 0.6028 0.000 5
Zn3GaB6PO12 (mp-39215) 0.6038 0.000 5
Na4Al3Ge3ClO12 (mp-559286) 0.6012 0.000 5
Be3Fe4Si3TeO12 (mp-704630) 0.6036 0.000 5
Na4BeAlSi4ClO12 (mp-23151) 0.7471 0.000 6
Na4BeAlSi4ClO12 (mp-42508) 0.6866 0.046 6
Na8BeAl4Si7(ClO12)2 (mp-42583) 0.5867 0.053 6
Na2Li2Al3Si3ClO12 (mp-43030) 0.6817 0.004 6
Na8BeAl4Si7(BrO12)2 (mp-43188) 0.6316 0.041 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: Al Si Na_pv O
Final Energy/Atom
-6.8145 eV
Corrected Energy
-316.6943 eV
-316.6943 eV = -299.8393 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 56710
Submitted by
User remarks:
  • High pressure experimental phase
  • Sodalite (Cl-free)
  • Octasodium tecto-hexaalumohexasilicate

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)